4-Ethylphenyl Isocyanate

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Boiling Point:

Experimental Flash Point:

78 °C Alfa Aesar

78 °F (25.5556 °C) Alfa Aesar L12718

88 °C Oakwood 046948
Experimental Refraction Index:

1.527 Alfa Aesar L12718

1.527 Sigma-Aldrich ALDRICH-478555
Experimental Density:

1.024 g/mL Alfa Aesar L12718

Miscellaneous

Safety:

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.0±0.1 g/cm³
Boiling Point:	208.1±19.0 °C at 760 mmHg
Vapour Pressure:	0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization:	44.4±3.0 kJ/mol
Flash Point:	71.7±24.1 °C
Index of Refraction:	1.515
Molar Refractivity:	45.2±0.5 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	3.57
ACD/LogD (pH 5.5):	3.29
ACD/BCF (pH 5.5):	185.74
ACD/KOC (pH 5.5):	1464.48
ACD/LogD (pH 7.4):	3.29
ACD/BCF (pH 7.4):	185.74
ACD/KOC (pH 7.4):	1464.48
Polar Surface Area:	29 Å²
Polarizability:	17.9±0.5 10^-24cm³
Surface Tension:	35.1±7.0 dyne/cm
Molar Volume:	149.9±7.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.371  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.83
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.59 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Isocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -1.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7321
   Biowin2 (Non-Linear Model)     :   0.8170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7991  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2519
   Biowin6 (MITI Non-Linear Model):   0.2062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2530
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  45.2 Pa (0.339 mm Hg)
  Log Koa (Koawin est  ): 5.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-008 
       Octanol/air (Koa) model:  7.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-006 
       Mackay model           :  5.31E-006 
       Octanol/air (Koa) model:  6.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4162 E-12 cm3/molecule-sec
      Half-Life =     1.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.85E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2989
      Log Koc:  3.475 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.096 (BCF = 124.8)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000341 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.321  hours
    Half-Life from Model Lake :        138  hours   (5.748 days)

 Removal In Wastewater Treatment:
    Total removal:              26.81  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    15.18  percent
    Total to Air:               11.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.84            40           1000       
   Water     17.9            360          1000       
   Soil      77.2            720          1000       
   Sediment  1.04            3.24e+003    0          
     Persistence Time: 431 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.371  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.83
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.59 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Isocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -1.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7321
   Biowin2 (Non-Linear Model)     :   0.8170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7991  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2519
   Biowin6 (MITI Non-Linear Model):   0.2062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2530
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  45.2 Pa (0.339 mm Hg)
  Log Koa (Koawin est  ): 5.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-008 
       Octanol/air (Koa) model:  7.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-006 
       Mackay model           :  5.31E-006 
       Octanol/air (Koa) model:  6.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4162 E-12 cm3/molecule-sec
      Half-Life =     1.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.85E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2989
      Log Koc:  3.475 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.096 (BCF = 124.8)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000341 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.321  hours
    Half-Life from Model Lake :        138  hours   (5.748 days)

 Removal In Wastewater Treatment:
    Total removal:              26.81  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    15.18  percent
    Total to Air:               11.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.84            40           1000       
   Water     17.9            360          1000       
   Soil      77.2            720          1000       
   Sediment  1.04            3.24e+003    0          
     Persistence Time: 431 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

More details:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Refraction Index:

Experimental Density:

Safety:

Search ChemSpider:

Search Google: