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Search term: MF = 'C_{8}H_{15}ClO_{2}'
ChemSpider 2D Image | Methyl 7-chloroheptanoate | C8H15ClO2

Methyl 7-chloroheptanoate

  • Molecular FormulaC8H15ClO2
  • Average mass178.656 Da
  • Monoisotopic mass178.076050 Da
  • ChemSpider ID461717

More details:

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

26040-62-0 [RN]
7-Chloroheptanoate de méthyle [French] [ACD/IUPAC Name]
Heptanoic acid, 7-chloro, methyl ester
Heptanoic acid, 7-chloro-, methyl ester [ACD/Index Name]
Methyl 7-chloroheptanoate [ACD/IUPAC Name]
Methyl-7-chlorheptanoat [German] [ACD/IUPAC Name]
7-Chloroheptanoic acid methyl ester
7-Chloroheptanoic acid, methyl ester
Methyl7-chloroheptanoate
METHYL-7-CHLOROHEPTANOATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 212.1±23.0 °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: 85.7±18.1 °C
    Index of Refraction: 1.434
    Molar Refractivity: 45.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 62.54
    ACD/KOC (pH 5.5): 671.88
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 62.54
    ACD/KOC (pH 7.4): 671.88
    Polar Surface Area: 26 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 30.9±3.0 dyne/cm
    Molar Volume: 175.5±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.109  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  130.3
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.36 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:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -1.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.062
      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)    :   0.8224
   Biowin6 (MITI Non-Linear Model):   0.8546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0696
 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):  13.5 Pa (0.101 mm Hg)
  Log Koa (Koawin est  ): 5.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  2.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-006 
       Mackay model           :  1.78E-005 
       Octanol/air (Koa) model:  2.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6630 E-12 cm3/molecule-sec
      Half-Life =     1.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.1
      Log Koc:  2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.674 (BCF = 47.16)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      56.87  hours   (2.369 days)
    Half-Life from Model Lake :      732.4  hours   (30.52 days)

 Removal In Wastewater Treatment:
    Total removal:               7.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.27  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.9             45.3         1000       
   Water     24.2            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.47            3.24e+003    0          
     Persistence Time: 468 hr

    Click to predict properties on the Chemicalize site


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