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ChemSpider 2D Image | 4-Chlorobenzoic acid | C7H5ClO2

4-Chlorobenzoic acid

  • Molecular FormulaC7H5ClO2
  • Average mass156.566 Da
  • Monoisotopic mass155.997803 Da
  • ChemSpider ID6079

More details:



Featured data source



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

4-Chlorobenzoic acid [ACD/IUPAC Name]
200-805-9 [EINECS]
4-Chlorbenzoesäure [German] [ACD/IUPAC Name]
4-Chloro-benzoic acid
74-11-3 [RN]
Acide 4-chlorobenzoïque [French] [ACD/IUPAC Name]
Acido p-clorobenzoico [Italian]
Benzoic acid, 4-chloro- [ACD/Index Name]
Benzoic acid, p-chloro-
More...

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

135585_ALDRICH [DBID]
23550_FLUKA [DBID]
506885_SUPELCO [DBID]
AI3-03715 [DBID]
AIDS018018 [DBID]
AIDS-018018 [DBID]
bmse000438 [DBID]
BR-44086 [DBID]
BRN 0907196 [DBID]
C02370 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 287.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 127.5±19.8 °C
Index of Refraction: 1.583
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 14.51
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 113.9±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) =  2.52
    Log Kow (Exper. database match) =  2.65
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-005  (Modified Grain method)
    MP  (exp database):  243 deg C
    Subcooled liquid VP: 0.00671 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):  387.1
       log Kow used: 2.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  72 mg/L (25 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.65 mg/L
    Wat Sol (Exper. database match) =  72.00
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-008  atm-m3/mole
   Group Method:   3.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (exp database)
  Log Kaw used:  -5.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6674
   Biowin2 (Non-Linear Model)     :   0.7672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6624
   Biowin6 (MITI Non-Linear Model):   0.6708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3177
 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):  0.895 Pa (0.00671 mm Hg)
  Log Koa (Koawin est  ): 8.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-006 
       Octanol/air (Koa) model:  3.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  0.00267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0279 E-12 cm3/molecule-sec
      Half-Life =    10.406 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.47
      Log Koc:  1.371 

 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: 2.65 (expkow database)

 Volatilization from Water:
    Henry LC:  3.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.888E+004  hours   (786.8 days)
    Half-Life from Model Lake : 2.061E+005  hours   (8587 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.274           250          1000       
   Water     15.5            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.169           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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