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Search term: 85-56-3 (Found by approved synonym)
ChemSpider 2D Image | 2-(4-Chlorobenzoyl)benzoic acid | C14H9ClO3

2-(4-Chlorobenzoyl)benzoic acid

  • Molecular FormulaC14H9ClO3
  • Average mass260.672 Da
  • Monoisotopic mass260.024017 Da
  • ChemSpider ID59934

More details:

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

2-(4-Chlorbenzoyl)benzoesäure [German] [ACD/IUPAC Name]
2-(4-Chlorobenzoyl)benzoic acid [ACD/IUPAC Name]
2-(4'-CHLOROBENZOYL)BENZOIC ACID
201-615-9 [EINECS]
85-56-3 [RN]
Acide 2-(4-chlorobenzoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(4-chlorobenzoyl)- [ACD/Index Name]
2-(4�?Chlorobenzoyl)benzoic Acid
2-(4’-chlorobenzoyl)benzoic acid
2-(4-Chlorobenzoyl) benzoic acid
More...

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

3U7W4YOY3R [DBID]
MFCD00002474 [DBID]
213047_ALDRICH [DBID]
AI3-15224 [DBID]
AIDS209091 [DBID]
AIDS-209091 [DBID]
CCRIS 4693 [DBID]
NSC 7825 [DBID]
NSC7825 [DBID]
UNII:3U7W4YOY3R [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: 470.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 238.5±24.6 °C
Index of Refraction: 1.625
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 3.11
ACD/KOC (pH 5.5): 18.64
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.28
Polar Surface Area: 54 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 192.0±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-007  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  29.52
       log Kow used: 3.33 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.62 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.044E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -8.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.3232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5032
   Biowin6 (MITI Non-Linear Model):   0.2730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4559
 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):  0.000789 Pa (5.92E-006 mm Hg)
  Log Koa (Koawin est  ): 12.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2553 E-12 cm3/molecule-sec
      Half-Life =     4.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156
      Log Koc:  2.193 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.26E+007  hours   (1.358E+006 days)
    Half-Life from Model Lake : 3.556E+008  hours   (1.482E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.000254        114          1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.578           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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