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Search term: MF = 'C_{8}H_{15}ClO_{2}'
ChemSpider 2D Image | sec-Butyl 4-chlorobutanoate | C8H15ClO2

sec-Butyl 4-chlorobutanoate

  • Molecular FormulaC8H15ClO2
  • Average mass178.656 Da
  • Monoisotopic mass178.076050 Da
  • ChemSpider ID152361

More details:

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

4-Chlorobutanoate de sec-butyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-chloro, 1-methylpropyl ester
Butanoic acid, 4-chloro-, 1-methylpropyl ester [ACD/Index Name]
sec-Butyl 4-chlorobutanoate [ACD/IUPAC Name]
sec-Butyl-4-chlorbutanoat [German] [ACD/IUPAC Name]
88736-76-9 [RN]
BUTAN-2-YL 4-CHLOROBUTANOATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 212.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 85.6±15.3 °C
Index of Refraction: 1.433
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.94
ACD/KOC (pH 5.5): 822.35
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.94
ACD/KOC (pH 7.4): 822.35
Polar Surface Area: 26 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 175.8±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.196  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  150.5
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-004  atm-m3/mole
   Group Method:   2.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.061E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -1.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7253
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6733
   Biowin6 (MITI Non-Linear Model):   0.6968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7722
 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):  24.1 Pa (0.181 mm Hg)
  Log Koa (Koawin est  ): 4.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  2.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-006 
       Mackay model           :  9.94E-006 
       Octanol/air (Koa) model:  1.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5076 E-12 cm3/molecule-sec
      Half-Life =     1.644 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.4
      Log Koc:  2.081 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.523E-002  L/mol-sec
  Kb Half-Life at pH 8:     177.371  days   
  Kb Half-Life at pH 7:       4.856  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.617 (BCF = 41.4)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      36.46  hours   (1.519 days)
    Half-Life from Model Lake :      509.8  hours   (21.24 days)

 Removal In Wastewater Treatment:
    Total removal:               6.90  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.61  percent
    Total to Air:                1.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.79            39.5         1000       
   Water     24.1            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.41            3.24e+003    0          
     Persistence Time: 460 hr

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