ChemSpider 2D Image | 5-Isocyanato-2-methylaniline | C8H8N2O

5-Isocyanato-2-methylaniline

  • Molecular FormulaC8H8N2O
  • Average mass148.162 Da
  • Monoisotopic mass148.063660 Da
  • ChemSpider ID153199

More details:

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

5-Isocyanato-2-methylanilin [German] [ACD/IUPAC Name]
5-Isocyanato-2-methylaniline [ACD/IUPAC Name]
5-Isocyanato-2-méthylaniline [French] [ACD/IUPAC Name]
5-Isocyanato-2-methylbenzenamine
Benzenamine, 5-isocyanato-2-methyl- [ACD/Index Name]
3-Amino-4-methylphenylisocyanate
4-TIA
99626-88-7 [RN]
Toluene-4-isocyanate-2-amine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 289.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 128.7±25.4 °C
Index of Refraction: 1.564
Molar Refractivity: 42.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.65
ACD/KOC (pH 5.5): 292.35
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.88
ACD/KOC (pH 7.4): 295.85
Polar Surface Area: 55 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 130.6±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0164  (Modified Grain method)
    Subcooled liquid VP: 0.0274 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  975.9
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5573.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.276E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -5.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4979
   Biowin2 (Non-Linear Model)     :   0.3953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1798
   Biowin6 (MITI Non-Linear Model):   0.0903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0998
 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):  3.65 Pa (0.0274 mm Hg)
  Log Koa (Koawin est  ): 7.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-007 
       Octanol/air (Koa) model:  1.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-005 
       Mackay model           :  6.57E-005 
       Octanol/air (Koa) model:  0.000878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2052 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.4
      Log Koc:  2.631 

 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 = 1.012 (BCF = 10.28)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7859  hours   (327.4 days)
    Half-Life from Model Lake : 8.583E+004  hours   (3576 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.14            3.08         1000       
   Water     25.8            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 935 hr

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