ChemSpider 2D Image | MFCD00040850 | C13H10ClNO

MFCD00040850

  • Molecular FormulaC13H10ClNO
  • Average mass231.678 Da
  • Monoisotopic mass231.045090 Da
  • ChemSpider ID13316

More details:

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

1020-39-9 [RN]
2'-Chlorobenzanilide
Benzamide, N-(2-chlorophenyl)- [ACD/Index Name]
MFCD00040850
N-(2-chlorophenyl)-benzamide
N-(2-Chlorophenyl)benzamide [ACD/IUPAC Name]
N-(2-Chlorophényl)benzamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)benzamid [German] [ACD/IUPAC Name]
4-12-00-01122 [Beilstein]
Benzamide, N- (2-chlorophenyl)-
More...

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

AI3-01073 [DBID]
BRN 2105484 [DBID]
EU-0069674 [DBID]
IFLab1_003470 [DBID]
NSC 406274 [DBID]
NSC406274 [DBID]
ZINC00102731 [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: 273.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 118.9±22.6 °C
Index of Refraction: 1.650
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.05
ACD/KOC (pH 5.5): 1516.68
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.05
ACD/KOC (pH 7.4): 1516.67
Polar Surface Area: 29 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 180.3±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-006  (Modified Grain method)
    MP  (exp database):  99 deg C
    Subcooled liquid VP: 9.73E-006 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):  125.7
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.511E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -7.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7931
   Biowin2 (Non-Linear Model)     :   0.8997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2296
   Biowin6 (MITI Non-Linear Model):   0.0821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7748
 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):  0.0013 Pa (9.73E-006 mm Hg)
  Log Koa (Koawin est  ): 10.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0771 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4027 E-12 cm3/molecule-sec
      Half-Life =     1.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  600.3
      Log Koc:  2.778 

 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 = 1.441 (BCF = 27.63)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.847E+005  hours   (4.103E+004 days)
    Half-Life from Model Lake : 1.074E+007  hours   (4.476E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.00728         47.5         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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