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Search term: MF = 'C_{13}H_{11}ClN_{2}O'
ChemSpider 2D Image | 2-Amino-N-(3-chlorophenyl)benzamide | C13H11ClN2O

2-Amino-N-(3-chlorophenyl)benzamide

  • Molecular FormulaC13H11ClN2O
  • Average mass246.692 Da
  • Monoisotopic mass246.055984 Da
  • ChemSpider ID629261

More details:

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

22312-61-4 [RN]
2-Amino-N-(3-chlorophenyl)benzamide [ACD/IUPAC Name]
2-Amino-N-(3-chlorophényl)benzamide [French] [ACD/IUPAC Name]
2-Amino-N-(3-chlorphenyl)benzamid [German] [ACD/IUPAC Name]
Benzamide, 2-amino-N-(3-chlorophenyl)- [ACD/Index Name]
MFCD02063045 [MDL number]
(2-aminophenyl)-N-(3-chlorophenyl)carboxamide
2-amino-N-(3-chlorophenyl)benzamide|benzamide, 2-amino-N-(3-chlorophenyl)-
AC1LF094
AC1Q50UB
More...

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

AQ-360/11649218 [DBID]
ZINC00122626 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 335.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 156.8±23.7 °C
    Index of Refraction: 1.692
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 151.30
    ACD/KOC (pH 5.5): 1264.55
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 151.31
    ACD/KOC (pH 7.4): 1264.59
    Polar Surface Area: 55 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 182.5±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-008  (Modified Grain method)
    Subcooled liquid VP: 8.82E-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):  34.2
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.813E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -10.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4241
   Biowin2 (Non-Linear Model)     :   0.1511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0191
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1753
 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):  0.000118 Pa (8.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.8641 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.2
      Log Koc:  2.988 

 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 = 1.877 (BCF = 75.34)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.874E+009  hours   (1.197E+008 days)
    Half-Life from Model Lake : 3.135E+010  hours   (1.306E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       5.37e-006       2.4          1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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