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Search term: 40191-32-0 (Found by approved synonym)
ChemSpider 2D Image | oxane-4-carbonyl chloride | C6H9ClO2

oxane-4-carbonyl chloride

  • Molecular FormulaC6H9ClO2
  • Average mass148.587 Da
  • Monoisotopic mass148.029114 Da
  • ChemSpider ID2074382

More details:

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

2H-Pyran-4-carbonyl chloride, tetrahydro- [ACD/Index Name]
40191-32-0 [RN]
Chlorure de tétrahydro-2H-pyrane-4-carbonyle [French] [ACD/IUPAC Name]
oxane-4-carbonyl chloride
Tetrahydro-2H-pyran-4-carbonyl chloride [ACD/IUPAC Name]
Tetrahydro-2H-pyran-4-carbonylchlorid [German] [ACD/IUPAC Name]
[40191-32-0] [RN]
2H-3,4,5,6-tetrahydropyran-4-carbonyl chloride
2H-Pyran-4-carbonyl chloride, tetrahydro- (9CI)
4-(Chlorocarbonyl)tetrahydro-2H-pyran
More...

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

MFCD06200863 [DBID]
ZINC04277316 [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: 195.6±33.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.2±3.0 kJ/mol
    Flash Point: 71.8±25.8 °C
    Index of Refraction: 1.464
    Molar Refractivity: 34.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.62
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 2.72
    ACD/KOC (pH 5.5): 71.20
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.72
    ACD/KOC (pH 7.4): 71.20
    Polar Surface Area: 26 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 123.6±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.868  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.978e+004
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1059e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -4.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3294
   Biowin2 (Non-Linear Model)     :   0.0737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3629
   Biowin6 (MITI Non-Linear Model):   0.2584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1382
 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):  106 Pa (0.794 mm Hg)
  Log Koa (Koawin est  ): 4.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-008 
       Octanol/air (Koa) model:  6.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-006 
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  5.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7104 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.806
      Log Koc:  0.448 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      707.9  hours   (29.49 days)
    Half-Life from Model Lake :       7824  hours   (326 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.884           6.46         1000       
   Water     47.5            360          1000       
   Soil      51.5            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 342 hr

    Click to predict properties on the Chemicalize site


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