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Search term: MF = 'C_{15}H_{13}ClN_{2}O_{2}'
ChemSpider 2D Image | N-Benzyl-N'-(3-chlorophenyl)ethanediamide | C15H13ClN2O2

N-Benzyl-N'-(3-chlorophenyl)ethanediamide

  • Molecular FormulaC15H13ClN2O2
  • Average mass288.729 Da
  • Monoisotopic mass288.066559 Da
  • ChemSpider ID1553277

More details:

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

Ethanediamide, N1-(3-chlorophenyl)-N2-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N'-(3-chlorophenyl)ethanediamide [ACD/IUPAC Name]
N-Benzyl-N'-(3-chlorophényl)éthanediamide [French] [ACD/IUPAC Name]
N-Benzyl-N'-(3-chlorphenyl)ethandiamid [German] [ACD/IUPAC Name]
329079-27-8 [RN]
JS-0457
MFCD00169501 [MDL number]
N-(3-chlorophenyl)-N'-benzylethane-1,2-diamide
N1-benzyl-N2-(3-chlorophenyl)ethanediamide
N1-Benzyl-N2-(3-chlorophenyl)ethanediamide
More...

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

BAS 00366845 [DBID]
BIM-0019676.P001 [DBID]
CBMicro_019734 [DBID]
ZINC02534583 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.35
ACD/KOC (pH 5.5): 1216.60
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.08
ACD/KOC (pH 7.4): 1214.33
Polar Surface Area: 58 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 217.6±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-008 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):  80.65
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  928.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.999E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9761
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1308
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3500
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 12.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  2.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1827 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.3
      Log Koc:  2.452 

 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 = 1.327 (BCF = 21.22)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.651E+008  hours   (3.605E+007 days)
    Half-Life from Model Lake : 9.438E+009  hours   (3.932E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.00115         5.81         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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