ChemSpider 2D Image | N1-phenethyl-5-chloro-2-(methylamino)benzamide | C16H17ClN2O

N1-phenethyl-5-chloro-2-(methylamino)benzamide

  • Molecular FormulaC16H17ClN2O
  • Average mass288.772 Da
  • Monoisotopic mass288.102936 Da
  • ChemSpider ID628090

More details:

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

5-Chlor-2-(methylamino)-N-(2-phenylethyl)benzamid [German] [ACD/IUPAC Name]
5-Chloro-2-(methylamino)-N-(2-phenylethyl)benzamide [ACD/IUPAC Name]
5-Chloro-2-(méthylamino)-N-(2-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-2-(methylamino)-N-(2-phenylethyl)- [ACD/Index Name]
N1-phenethyl-5-chloro-2-(methylamino)benzamide
[5-chloro-2-(methylamino)phenyl]-N-(2-phenylethyl)carboxamide
4927-80-4 [RN]
5-Chloro-2-(methylamino)-N-phenethylbenzamide
5-CHLORO-2-METHYLAMINO-N-PHENETHYLBENZAMIDE

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

Maybridge1_003393 [DBID]
ZINC00120009 [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: 472.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.8±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 886.23
ACD/KOC (pH 5.5): 4479.76
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 887.64
ACD/KOC (pH 7.4): 4486.88
Polar Surface Area: 41 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 238.4±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-009  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  3.052
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.014E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -10.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5868
   Biowin2 (Non-Linear Model)     :   0.5133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1124  (months      )
   Biowin4 (Primary Survey Model) :   3.2992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1120
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1325
 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):  5.31E-005 Pa (3.98E-007 mm Hg)
  Log Koa (Koawin est  ): 15.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0565 
       Octanol/air (Koa) model:  399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.671 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8226 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3607
      Log Koc:  3.557 

 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 = 2.609 (BCF = 406.2)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.316E+009  hours   (1.382E+008 days)
    Half-Life from Model Lake : 3.618E+010  hours   (1.507E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       5.22e-006       8.91         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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