ChemSpider 2D Image | 4-[(~2~H_3_)Methyloxy]cyclopentene | C6H7D3O

4-[(2H3)Methyloxy]cyclopentene

  • Molecular FormulaC6H7D3O
  • Average mass101.161 Da
  • Monoisotopic mass101.091995 Da
  • ChemSpider ID9875755

  • Non-standard isotope - Non-standard isotope

More details:

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

4-[(2H3)Methyloxy]cyclopenten [German] [ACD/IUPAC Name]
4-[(2H3)Methyloxy]cyclopentene [ACD/IUPAC Name]
4-[(2H3)Méthyloxy]cyclopentène [French] [ACD/IUPAC Name]
Cyclopentene, 4-(methyl-d3-oxy)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 101.3±29.0 °C at 760 mmHg
Vapour Pressure: 40.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.6±3.0 kJ/mol
Flash Point: 3.9±20.0 °C
Index of Refraction: 1.452
Molar Refractivity: 29.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.94
ACD/KOC (pH 5.5): 92.85
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.94
ACD/KOC (pH 7.4): 92.85
Polar Surface Area: 9 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 26.2±5.0 dyne/cm
Molar Volume: 109.0±5.0 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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4796
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-003  atm-m3/mole
   Group Method:   9.52E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.132E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -1.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3535
   Biowin2 (Non-Linear Model)     :   0.1401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4863
   Biowin6 (MITI Non-Linear Model):   0.5013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1516
 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):  3.8E+003 Pa (28.5 mm Hg)
  Log Koa (Koawin est  ): 3.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-010 
       Octanol/air (Koa) model:  2.46E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.85E-008 
       Mackay model           :  6.32E-008 
       Octanol/air (Koa) model:  1.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.1584 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.829 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 4.58E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.28
      Log Koc:  1.184 

 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 = 0.555 (BCF = 3.593)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.104  hours
    Half-Life from Model Lake :      160.6  hours   (6.69 days)

 Removal In Wastewater Treatment:
    Total removal:               6.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                4.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.258           1            1000       
   Water     38.3            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0983          3.24e+003    0          
     Persistence Time: 284 hr

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