ChemSpider 2D Image | 3,3-Dimethylcyclobutene | C6H10

3,3-Dimethylcyclobutene

  • Molecular FormulaC6H10
  • Average mass82.144 Da
  • Monoisotopic mass82.078247 Da
  • ChemSpider ID477625

More details:

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

3,3-Dimethyl-1-cyclobutene
3,3-Dimethylcyclobuten [German] [ACD/IUPAC Name]
3,3-Dimethylcyclobutene [ACD/IUPAC Name]
3,3-Diméthylcyclobutène [French] [ACD/IUPAC Name]
Cyclobutene, 3,3-dimethyl- [ACD/Index Name]
16327-38-1 [RN]

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

  • Gas Chromatography

    • Retention Index (Kovats):

      596 (estimated with error: 39) NIST Spectra mainlib_62288

    • Retention Index (Normal Alkane):

      656.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 16327381; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 55.6±7.0 °C at 760 mmHg
Vapour Pressure: 247.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.6±0.8 kJ/mol
Flash Point: -42.7±10.3 °C
Index of Refraction: 1.446
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.81
ACD/KOC (pH 5.5): 441.77
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.81
ACD/KOC (pH 7.4): 441.77
Polar Surface Area: 0 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 102.7±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  68.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  154  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  138.7
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  0.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5245
   Biowin2 (Non-Linear Model)     :   0.5297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8055  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5683
   Biowin6 (MITI Non-Linear Model):   0.7080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0756
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0460
     BioHC Half-Life (days)     :  11.1175

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2E+004 Pa (150 mm Hg)
  Log Koa (Koawin est  ): 2.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-010 
       Octanol/air (Koa) model:  6.43E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-009 
       Mackay model           :  1.2E-008 
       Octanol/air (Koa) model:  5.14E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0562 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.250 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 8.71E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.6
      Log Koc:  2.063 

 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 = 1.494 (BCF = 31.2)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.0662 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9329  hours   (55.97 min)
    Half-Life from Model Lake :      86.18  hours   (3.591 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.29  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:               94.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.54            3.79         1000       
   Water     81.1            360          1000       
   Soil      12.3            720          1000       
   Sediment  1.03            3.24e+003    0          
     Persistence Time: 75.9 hr

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