ChemSpider 2D Image | DA3681666 | C8H7NO

DA3681666

  • Molecular FormulaC8H7NO
  • Average mass133.147 Da
  • Monoisotopic mass133.052765 Da
  • ChemSpider ID62534

More details:






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

1-Isocyanato-4-methylbenzene [ACD/IUPAC Name]
1-Isocyanato-4-méthylbenzène [French] [ACD/IUPAC Name]
1-Isocyanato-4-methylbenzol [German] [ACD/IUPAC Name]
210-743-4 [EINECS]
4-Methylphenyl isocyanate
622-58-2 [RN]
Benzene, 1-isocyanato-4-methyl- [ACD/Index Name]
DA3681666
MFCD00002029 [MDL number]
OCNR D1 [WLN]
More...

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

CHEBI:53732 [DBID]
143634_ALDRICH [DBID]
90125_FLUKA [DBID]
AI3-28256 [DBID]
BRN 0907340 [DBID]
NSC 6161 [DBID]
NSC6161 [DBID]
ZINC01845938 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 190.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 63.9±24.1 °C
Index of Refraction: 1.519
Molar Refractivity: 40.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.40
ACD/KOC (pH 5.5): 818.52
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.40
ACD/KOC (pH 7.4): 818.52
Polar Surface Area: 29 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 133.7±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  70-72 @ 10 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  185.9
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  425.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.519E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -1.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7388
   Biowin2 (Non-Linear Model)     :   0.8449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8301  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3904
   Biowin6 (MITI Non-Linear Model):   0.3704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  123 Pa (0.919 mm Hg)
  Log Koa (Koawin est  ): 5.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-008 
       Octanol/air (Koa) model:  3.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.84E-007 
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  2.58E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7199 E-12 cm3/molecule-sec
      Half-Life =     1.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.189 

 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 = 1.718 (BCF = 52.24)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000257 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.806  hours
    Half-Life from Model Lake :      138.3  hours   (5.762 days)

 Removal In Wastewater Treatment:
    Total removal:              16.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.54  percent
    Total to Air:               10.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.32            44.9         1000       
   Water     19.6            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.427           3.24e+003    0          
     Persistence Time: 416 hr




                    

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