ChemSpider 2D Image | 1,1-Dimethyl-2-[(1E)-1-propen-1-yl]cyclopropane | C8H14

1,1-Dimethyl-2-[(1E)-1-propen-1-yl]cyclopropane

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID8527121
  • Double-bond stereo - Double-bond stereo


More details:






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

1,1-Dimethyl-2-[(1E)-1-propen-1-yl]cyclopropan [German] [ACD/IUPAC Name]
1,1-Dimethyl-2-[(1E)-1-propen-1-yl]cyclopropane [ACD/IUPAC Name]
1,1-Diméthyl-2-[(1E)-1-propén-1-yl]cyclopropane [French] [ACD/IUPAC Name]
Cyclopropane, 1,1-dimethyl-2-[(1E)-1-propen-1-yl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 102.0±7.0 °C at 760 mmHg
Vapour Pressure: 39.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.7±0.8 kJ/mol
Flash Point: 2.8±13.0 °C
Index of Refraction: 1.522
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.49
ACD/KOC (pH 5.5): 1845.10
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.49
ACD/KOC (pH 7.4): 1845.10
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 127.5±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.47
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  0.930  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5112
   Biowin2 (Non-Linear Model)     :   0.4306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4977
   Biowin6 (MITI Non-Linear Model):   0.4914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0355
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9763
     BioHC Half-Life (days)     :   9.4698

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.32E+003 Pa (24.9 mm Hg)
  Log Koa (Koawin est  ): 2.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-010 
       Octanol/air (Koa) model:  1.66E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.26E-008 
       Mackay model           :  7.23E-008 
       Octanol/air (Koa) model:  1.33E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9575 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.5575 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.253 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.988 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.25E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  373.9
      Log Koc:  2.573 

 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 = 2.194 (BCF = 156.2)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.208 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.074  hours
    Half-Life from Model Lake :      99.74  hours   (4.156 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.87  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    11.42  percent
    Total to Air:               87.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            1.44         1000       
   Water     69.3            900          1000       
   Soil      19.9            1.8e+003     1000       
   Sediment  9.29            8.1e+003     0          
     Persistence Time: 113 hr




                    

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