ChemSpider 2D Image | 2-Ethoxyphenyl isocyanate | C9H9NO2

2-Ethoxyphenyl isocyanate

  • Molecular FormulaC9H9NO2
  • Average mass163.173 Da
  • Monoisotopic mass163.063324 Da
  • ChemSpider ID71693

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Ethoxy-2-isocyanatobenzene [ACD/IUPAC Name]
1-Éthoxy-2-isocyanatobenzène [French] [ACD/IUPAC Name]
1-Ethoxy-2-isocyanatobenzol [German] [ACD/IUPAC Name]
2-Ethoxyphenyl isocyanate
5395-71-1 [RN]
Benzene, 1-ethoxy-2-isocyanato- [ACD/Index Name]
Ethyl 2-isocyanatophenyl ether
o-Ethoxyphenyl isocyanate
[5395-71-1] [RN]
1-ETHOXY-2-ISOCYANATOBENZENE|1-ETHOXY-2-ISOCYANATOBENZENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00002007 [DBID]
252344_ALDRICH [DBID]
AI3-24266 [DBID]
CCRIS 4693 [DBID]
NSC 4144 [DBID]
NSC4144 [DBID]
UN2206 [DBID]
ZINC00164851 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 229.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 102.2±0.0 °C
Index of Refraction: 1.507
Molar Refractivity: 46.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.40
ACD/KOC (pH 5.5): 1682.09
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.40
ACD/KOC (pH 7.4): 1682.09
Polar Surface Area: 39 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 156.5±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  131.2
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -3.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8018
   Biowin2 (Non-Linear Model)     :   0.9498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5046
   Biowin6 (MITI Non-Linear Model):   0.5168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5788
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  16.5 Pa (0.124 mm Hg)
  Log Koa (Koawin est  ): 6.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-007 
       Octanol/air (Koa) model:  4.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-006 
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  3.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7630 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1280
      Log Koc:  3.107 

 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 = 1.737 (BCF = 54.58)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.17  hours   (1.757 days)
    Half-Life from Model Lake :      567.2  hours   (23.63 days)

 Removal In Wastewater Treatment:
    Total removal:               8.21  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.13  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.86            8.63         1000       
   Water     24.2            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.548           3.24e+003    0          
     Persistence Time: 454 hr

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