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Search term: 14065-32-8 (Found by approved synonym)
ChemSpider 2D Image | MFCD00192320 | C11H19ClO3

MFCD00192320

  • Molecular FormulaC11H19ClO3
  • Average mass234.720 Da
  • Monoisotopic mass234.102264 Da
  • ChemSpider ID473705

More details:

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

10-Chloro-10-oxodécanoate de méthyle [French] [ACD/IUPAC Name]
14065-32-8 [RN]
Decanoic acid, 10-chloro-10-oxo-, methyl ester [ACD/Index Name]
Methyl 10-chloro-10-oxodecanoate [ACD/IUPAC Name]
Methyl sebacoyl chloride
Methyl-10-chlor-10-oxodecanoat [German] [ACD/IUPAC Name]
MFCD00192320
10-chloro-10-oxodecanoic acid methyl ester
9-methoxycarbonylnonanoyl chloride
Decanoic acid,10-chloro-10-oxo-, methyl ester
More...

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

401730_ALDRICH [DBID]
ZINC02557050 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 286.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 102.4±21.6 °C
Index of Refraction: 1.450
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.89
ACD/KOC (pH 5.5): 1089.67
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.89
ACD/KOC (pH 7.4): 1089.67
Polar Surface Area: 43 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 222.1±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00177  (Modified Grain method)
    Subcooled liquid VP: 0.00364 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):  207.7
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.62 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -3.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8100
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8207  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7533
   Biowin6 (MITI Non-Linear Model):   0.8390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1363
 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):  0.485 Pa (0.00364 mm Hg)
  Log Koa (Koawin est  ): 5.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-006 
       Octanol/air (Koa) model:  1.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000223 
       Mackay model           :  0.000494 
       Octanol/air (Koa) model:  1.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1963 E-12 cm3/molecule-sec
      Half-Life =     0.877 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.9
      Log Koc:  1.924 

 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 = 1.230 (BCF = 16.97)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.56  hours   (3.315 days)
    Half-Life from Model Lake :      996.4  hours   (41.52 days)

 Removal In Wastewater Treatment:
    Total removal:               3.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.01  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.84            21           1000       
   Water     26.7            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.189           3.24e+003    0          
     Persistence Time: 443 hr

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