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ChemSpider 2D Image | 2-Amino-4-methylbenzamide | C8H10N2O

2-Amino-4-methylbenzamide

  • Molecular FormulaC8H10N2O
  • Average mass150.178 Da
  • Monoisotopic mass150.079315 Da
  • ChemSpider ID2080184

More details:

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

2-Amino-4-methylbenzamid [German] [ACD/IUPAC Name]
2-Amino-4-methylbenzamide [ACD/IUPAC Name]
2-Amino-4-methyl-benzamide
2-Amino-4-méthylbenzamide [French] [ACD/IUPAC Name]
39549-79-6 [RN]
Benzamide, 2-amino-4-methyl- [ACD/Index Name]
MFCD00221474 [MDL number]
[39549-79-6] [RN]
2-amino-4-methyl benzamide
2-Amino-4-Methylbenzamide (en)
More...

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

CCRIS 4693 [DBID]
ZINC00153352 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 282.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 124.8±24.0 °C
    Index of Refraction: 1.616
    Molar Refractivity: 44.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.91
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 2.67
    ACD/KOC (pH 5.5): 70.28
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.68
    ACD/KOC (pH 7.4): 70.52
    Polar Surface Area: 69 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 126.7±3.0 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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000118 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):  1.086e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.965E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -10.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7071
   Biowin2 (Non-Linear Model)     :   0.9036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3004
   Biowin6 (MITI Non-Linear Model):   0.1850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6677
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 11.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.0679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.07
      Log Koc:  1.363 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.304E+008  hours   (3.46E+007 days)
    Half-Life from Model Lake : 9.059E+009  hours   (3.775E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13e-005       1.27         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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