ChemSpider 2D Image | MFCD00020024 | C13H10ClNO2

MFCD00020024

  • Molecular FormulaC13H10ClNO2
  • Average mass247.677 Da
  • Monoisotopic mass247.040009 Da
  • ChemSpider ID69678

More details:

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

3679-63-8 [RN]
Benzamide, N-(4-chlorophenyl)-2-hydroxy- [ACD/Index Name]
MFCD00020024
N-(4-Chlorophenyl)-2-hydroxybenzamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-hydroxybenzamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-hydroxybenzamid [German] [ACD/IUPAC Name]
4`-CL SALICYLANILIDE
4'-Chloro-2-hydroxybenzanilide
4'-Chlorosalicylanilide
Benzamide, N- (4-chlorophenyl)-2-hydroxy-
More...

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

AIDS093189 [DBID]
AIDS-093189 [DBID]
NSC 22902 [DBID]
NSC 63710 [DBID]
NSC22902 [DBID]
NSC63710 [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: 322.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 148.8±23.7 °C
Index of Refraction: 1.681
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1051.03
ACD/KOC (pH 5.5): 5060.08
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 876.96
ACD/KOC (pH 7.4): 4222.06
Polar Surface Area: 49 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 178.7±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) =  3.94
    Log Kow (Exper. database match) =  4.50
       Exper. Ref:  Terada,H et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-009  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  13.3
       log Kow used: 4.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (exp database)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7732
   Biowin2 (Non-Linear Model)     :   0.7457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2381
   Biowin6 (MITI Non-Linear Model):   0.0753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8168
 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):  3.31E-005 Pa (2.48E-007 mm Hg)
  Log Koa (Koawin est  ): 12.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0907 
       Octanol/air (Koa) model:  1.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.766 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1461 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.823 (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 = 2.765 (BCF = 582.1)
       log Kow used: 4.50 (expkow database)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.743E+006  hours   (3.226E+005 days)
    Half-Life from Model Lake : 8.447E+007  hours   (3.52E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0043          7.52         1000       
   Water     10.1            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  7.57            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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