ChemSpider 2D Image | MFCD00025205 | C16H18N2O

MFCD00025205

  • Molecular FormulaC16H18N2O
  • Average mass254.327 Da
  • Monoisotopic mass254.141907 Da
  • ChemSpider ID72898

More details:

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

228-877-7 [EINECS]
3-AMINO-2',4'-DIMETHYL-P-TOLUANILIDE
3-Amino-N-(2,4-dimethylphenyl)-4-methylbenzamid [German] [ACD/IUPAC Name]
3-Amino-N-(2,4-dimethylphenyl)-4-methylbenzamide [ACD/IUPAC Name]
3-Amino-N-(2,4-diméthylphényl)-4-méthylbenzamide [French] [ACD/IUPAC Name]
6370-19-0 [RN]
Benzamide, 3-amino-N-(2,4-dimethylphenyl)-4-methyl- [ACD/Index Name]
MFCD00025205
Benzamide, 3-amino-N- (2, 4-dimethylphenyl)-4-methyl-
p-Tolu-2',4'-xylidide, 3-amino-

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

NSC68262 [DBID]
NSC76544 [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: 371.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.2±27.9 °C
Index of Refraction: 1.645
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.15
ACD/KOC (pH 5.5): 1063.26
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.13
ACD/KOC (pH 7.4): 1072.06
Polar Surface Area: 55 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 219.4±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-009  (Modified Grain method)
    Subcooled liquid VP: 3.51E-007 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):  80.58
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.583E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -10.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7669
   Biowin2 (Non-Linear Model)     :   0.8713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2234  (months      )
   Biowin4 (Primary Survey Model) :   3.3723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0981
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6975
 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):  4.68E-005 Pa (3.51E-007 mm Hg)
  Log Koa (Koawin est  ): 13.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  7.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6878 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2603
      Log Koc:  3.416 

 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 = 1.503 (BCF = 31.86)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+009  hours   (6.708E+007 days)
    Half-Life from Model Lake : 1.756E+010  hours   (7.317E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       1.28e-005       3.44         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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