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Search term: SAIFUMPWZOSPHE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2R,3S)-2-(2,5-Cycloheptadien-1-yl)-3-vinyloxirane | C11H14O

(2R,3S)-2-(2,5-Cycloheptadien-1-yl)-3-vinyloxirane

  • Molecular FormulaC11H14O
  • Average mass162.228 Da
  • Monoisotopic mass162.104462 Da
  • ChemSpider ID10476327

More details:

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

(2R,3S)-2-(2,5-Cycloheptadien-1-yl)-3-vinyloxiran [German] [ACD/IUPAC Name]
(2R,3S)-2-(2,5-Cycloheptadien-1-yl)-3-vinyloxirane [ACD/IUPAC Name]
(2R,3S)-2-(2,5-Cycloheptadién-1-yl)-3-vinyloxirane [French] [ACD/IUPAC Name]
Oxirane, 2-(2,5-cycloheptadien-1-yl)-3-ethenyl-, (2R,3S)- [ACD/Index Name]
lamoxirene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 245.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 98.3±25.3 °C
Index of Refraction: 1.600
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.07
ACD/KOC (pH 5.5): 514.45
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.07
ACD/KOC (pH 7.4): 514.45
Polar Surface Area: 13 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 149.6±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.174  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  71.99
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.159E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -1.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3230
   Biowin2 (Non-Linear Model)     :   0.0615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8320  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3511
   Biowin6 (MITI Non-Linear Model):   0.1212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0575
 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):  21.7 Pa (0.163 mm Hg)
  Log Koa (Koawin est  ): 5.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-007 
       Octanol/air (Koa) model:  4.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-006 
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  3.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.7670 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.200001 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     40.054 Min
   Fraction sorbed to airborne particulates (phi): 8.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  319.4
      Log Koc:  2.504 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.790E+004  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.295E+004  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       1.180  minutes  [cis-isomer]
  Ka Half-Life at pH 7:       5.033  minutes  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.976 (BCF = 94.6)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.000391 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.207  hours
    Half-Life from Model Lake :      141.8  hours   (5.908 days)

 Removal In Wastewater Treatment:
    Total removal:              25.01  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.54  percent
    Total to Air:               13.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0803          0.485        1000       
   Water     18.6            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.794           3.24e+003    0          
     Persistence Time: 404 hr

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