ChemSpider 2D Image | 4-Chlorobutyric Acid | C4H7ClO2

4-Chlorobutyric Acid

  • Molecular FormulaC4H7ClO2
  • Average mass122.550 Da
  • Monoisotopic mass122.013458 Da
  • ChemSpider ID11797

More details:

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

210-977-7 [EINECS]
4-Chlorbutansäure [German] [ACD/IUPAC Name]
4-Chlorobutanoic acid [ACD/IUPAC Name]
4-Chlorobutyric Acid
627-00-9 [RN]
Acide 4-chlorobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-chloro- [ACD/Index Name]
"BUTANOIC ACID, 4-CHLORO-"
[627-00-9] [RN]
1210147-74-2 [RN]
More...

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

1700264 [DBID]
MFCD00002818 [DBID]
24011_FLUKA [DBID]
C29835_ALDRICH [DBID]
NSC 6391 [DBID]
NSC 76578 [DBID]
NSC6391 [DBID]
NSC76578 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 310.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.6±6.0 kJ/mol
Flash Point: 101.1±22.6 °C
Index of Refraction: 1.449
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.66
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 100.6±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.126  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.808e+004
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-007  atm-m3/mole
   Group Method:   1.25E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -4.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6505
   Biowin2 (Non-Linear Model)     :   0.5147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1198  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9559  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6780
   Biowin6 (MITI Non-Linear Model):   0.6839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0862
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  15.6 Pa (0.117 mm Hg)
  Log Koa (Koawin est  ): 6.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-007 
       Octanol/air (Koa) model:  3.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-006 
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  2.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2317 E-12 cm3/molecule-sec
      Half-Life =     4.793 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.084
      Log Koc:  0.611 

 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: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.185E+004  hours   (2161 days)
    Half-Life from Model Lake : 5.658E+005  hours   (2.357E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.257           115          1000       
   Water     31.7            360          1000       
   Soil      67.9            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 616 hr

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