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Search term: 111944-21-9 (Found by synonym)

ChemSpider 2D Image | (3-Isocyanopropyl)benzene | C10H11N

(3-Isocyanopropyl)benzene

  • Molecular FormulaC10H11N
  • Average mass145.201 Da
  • Monoisotopic mass145.089142 Da
  • ChemSpider ID2016519

More details:






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

(3-Isocyanopropyl)benzene [ACD/IUPAC Name]
(3-Isocyanopropyl)benzène [French] [ACD/IUPAC Name]
(3-Isocyanopropyl)benzol [German] [ACD/IUPAC Name]
3-Phenylpropyl isocyanide
Benzene, (3-isocyanopropyl)- [ACD/Index Name]
111944-21-9 [RN]
3-isocyanopropylbenzene
3-PHENYLPROPYL ISOCYANIDE,96%
3-Phenylpropylisocyanide
Benzene,(3-isocyanopropyl)-
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 4 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  71.66
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.786E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -0.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9158
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7506  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3644
   Biowin6 (MITI Non-Linear Model):   0.4180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3929
 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):  172 Pa (1.29 mm Hg)
  Log Koa (Koawin est  ): 4.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-008 
       Octanol/air (Koa) model:  4.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-007 
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  3.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5558 E-12 cm3/molecule-sec
      Half-Life =     1.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 2.046 (BCF = 111.2)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.00548 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.358  hours
    Half-Life from Model Lake :      115.9  hours   (4.828 days)

 Removal In Wastewater Treatment:
    Total removal:              71.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    10.11  percent
    Total to Air:               60.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.23            30           1000       
   Water     21.2            360          1000       
   Soil      71.4            720          1000       
   Sediment  1.09            3.24e+003    0          
     Persistence Time: 296 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  71.66
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.786E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -0.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9158
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7506  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3644
   Biowin6 (MITI Non-Linear Model):   0.4180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3929
 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):  172 Pa (1.29 mm Hg)
  Log Koa (Koawin est  ): 4.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-008 
       Octanol/air (Koa) model:  4.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-007 
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  3.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5558 E-12 cm3/molecule-sec
      Half-Life =     1.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 2.046 (BCF = 111.2)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.00548 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.358  hours
    Half-Life from Model Lake :      115.9  hours   (4.828 days)

 Removal In Wastewater Treatment:
    Total removal:              71.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    10.11  percent
    Total to Air:               60.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.23            30           1000       
   Water     21.2            360          1000       
   Soil      71.4            720          1000       
   Sediment  1.09            3.24e+003    0          
     Persistence Time: 296 hr




                    

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