ChemSpider 2D Image | 2-Amino-N-phenethyl-benzamide | C15H16N2O

2-Amino-N-phenethyl-benzamide

  • Molecular FormulaC15H16N2O
  • Average mass240.300 Da
  • Monoisotopic mass240.126266 Da
  • ChemSpider ID631433

More details:

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

19050-62-5 [RN]
2-Amino-N-(2-phenylethyl)benzamid [German] [ACD/IUPAC Name]
2-Amino-N-(2-phenylethyl)benzamide [ACD/IUPAC Name]
2-Amino-N-(2-phényléthyl)benzamide [French] [ACD/IUPAC Name]
2-Amino-N-phenethyl-benzamide
Benzamide, 2-amino-N-(2-phenylethyl)- [ACD/Index Name]
(2-aminophenyl)-N-(2-phenylethyl)carboxamide
[19050-62-5] [RN]
2-amino-N-(2-phenylethyl)benzamide|benzamide, 2-amino-N-(2-phenylethyl)-
2-Amino-N-(phenethyl)benzamide
More...

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

MFCD00578812 [DBID]
ZERO/006124 [DBID]
ZINC00128305 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.8±26.8 °C
Index of Refraction: 1.617
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.85
ACD/KOC (pH 5.5): 571.16
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.85
ACD/KOC (pH 7.4): 571.22
Polar Surface Area: 55 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 209.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 6.82E-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):  59.62
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  338.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.478E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -11.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7923
   Biowin2 (Non-Linear Model)     :   0.9403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0338
   Biowin6 (MITI Non-Linear Model):   0.0334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7461
 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):  9.09E-005 Pa (6.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  42.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.544 
       Mackay model           :  0.725 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3336 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1534
      Log Koc:  3.186 

 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 = 1.691 (BCF = 49.1)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.933E+009  hours   (2.055E+008 days)
    Half-Life from Model Lake : 5.381E+010  hours   (2.242E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       3.67e-006       2.25         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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