InChI=1/C8H12/c1-7(2)3-4-8-5-6-8/h4,8H,5-6H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	126762
Empirical Formula:	C₈H₁₂
Molecular Weight:	108.1809
Nominal Mass:	108 Da
Average Mass:	108.1809 Da
Monoisotopic Mass:	108.0939 Da

Systematic Name:

(3-methylbuta-1,2-dien-1-yl)cyclopropane

SMILES:

C(=C(/C)C)=C\C1CC1 Copy

InChI:

InChI=1/C8H12/c1-7(2)3-4-8-5-6-8/h4,8H,5-6H2,1-2H3 Copy

InChIKey:

GREHIJIDVDLPBU-UHFFFAOYAW

Std. InChI:

InChI=1S/C8H12/c1-7(2)3-4-8-5-6-8/h4,8H,5-6H2,1-2H3 Copy

Std. InChIKey:

GREHIJIDVDLPBU-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.42	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.42	ACD/LogD (pH 7.4):	3.42
ACD/BCF (pH 5.5):	232.01	ACD/BCF (pH 7.4):	232.01
ACD/KOC (pH 5.5):	1717.27	ACD/KOC (pH 7.4):	1717.27
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.554	Molar Refractivity:	38.67 cm³
Molar Volume:	120.5 cm³	Polarizability:	15.33 10^-24cm³
Surface Tension:	17.6 dyne/cm	Density:	0.897 g/cm³
Flash Point:	15.9 °C	Enthalpy of Vaporization:	35.36 kJ/mol
Boiling Point:	131.3 °C at 760 mmHg	Vapour Pressure:	11.5 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.58
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  0.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6960
   Biowin2 (Non-Linear Model)     :   0.8134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4492
   Biowin6 (MITI Non-Linear Model):   0.4535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4028
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4941
     BioHC Half-Life (days)     :   3.1197

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.77E+003 Pa (13.3 mm Hg)
  Log Koa (Koawin est  ): 2.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-009 
       Octanol/air (Koa) model:  2.14E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-008 
       Mackay model           :  1.35E-007 
       Octanol/air (Koa) model:  1.71E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3872 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.119375 E-17 cm3/molecule-sec
      Half-Life =     0.278 Days (at 7E11 mol/cm3)
      Half-Life =      6.677 Hrs
   Fraction sorbed to airborne particulates (phi): 9.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.3
      Log Koc:  2.420 

 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 = 2.240 (BCF = 173.7)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.185 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.065  hours
    Half-Life from Model Lake :      98.83  hours   (4.118 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.75  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    12.75  percent
    Total to Air:               85.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.39            2.07         1000       
   Water     63.8            360          1000       
   Soil      28.3            720          1000       
   Sediment  5.52            3.24e+003    0          
     Persistence Time: 96.2 hr

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