ChemSpider 2D Image | MCPBA | C7H5ClO3


  • Molecular FormulaC7H5ClO3
  • Average mass172.566 Da
  • Monoisotopic mass171.992722 Da
  • ChemSpider ID63480

More details:

Featured data source

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

213-322-3 [EINECS]
3-Chlorbenzolcarboperoxosäure [German] [ACD/IUPAC Name]
3-Chlorobenzenecarboperoxoic acid [ACD/IUPAC Name]
3-Chloroperbenzoic acid [ACD/IUPAC Name]
3-Chloroperoxybenzoic acid [ACD/IUPAC Name]
937-14-4 [RN]
Acide 3-chlorobenzènecarboperoxoique [French]
Acide 3-chlorobenzènecarboperoxoïque [French] [ACD/IUPAC Name]
Benzenecarboperoxoic acid, 3-chloro- [ACD/Index Name]

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

25800_FLUKA [DBID]
BRN 0608317 [DBID]
NSC 97094 [DBID]
NSC41669 [DBID]
NSC97094 [DBID]
ZINC01673522 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 305.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 138.6±28.4 °C
Index of Refraction: 1.576
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.75
ACD/KOC (pH 5.5): 410.88
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 11.51
ACD/KOC (pH 7.4): 149.02
Polar Surface Area: 47 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 120.3±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0028  (Modified Grain method)
    MP  (exp database):  93 dec deg C
    Subcooled liquid VP: 0.0127 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):  7961
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1886.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.986E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -5.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4830
   Biowin2 (Non-Linear Model)     :   0.1889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2378
   Biowin6 (MITI Non-Linear Model):   0.1002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 6.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  3.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  2.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5781 E-12 cm3/molecule-sec
      Half-Life =     2.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.340E+002  L/mol-sec
  Kb Half-Life at pH 8:      26.616  minutes
  Kb Half-Life at pH 7:       4.436  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.090 (BCF = 1.229)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3790  hours   (157.9 days)
    Half-Life from Model Lake : 4.146E+004  hours   (1727 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            56.1         1000       
   Water     44.6            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0947          8.1e+003     0          
     Persistence Time: 767 hr


Click to predict properties on the Chemicalize site

Feedback Form