InChI=1/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	13625
Empirical Formula:	C₆H₁₀
Molecular Weight:	82.1436
Nominal Mass:	82 Da
Average Mass:	82.1436 Da
Monoisotopic Mass:	82.07825 Da

Systematic Name:

3-methylcyclopentene

SMILES:

C\1=C\C(C)CC/1 Copy

InChI:

InChI=1/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3 Copy

InChIKey:

CXOZQHPXKPDQGT-UHFFFAOYAV

Std. InChI:

InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3 Copy

Std. InChIKey:

CXOZQHPXKPDQGT-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.82	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.82	ACD/LogD (pH 7.4):	2.82
ACD/BCF (pH 5.5):	82.26	ACD/BCF (pH 7.4):	82.26
ACD/KOC (pH 5.5):	817.56	ACD/KOC (pH 7.4):	817.56
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.449	Molar Refractivity:	27.37 cm³
Molar Volume:	102 cm³	Polarizability:	10.85 10^-24cm³
Surface Tension:	26.2 dyne/cm	Density:	0.805 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	29.42 kJ/mol
Boiling Point:	64.9 °C at 760 mmHg	Vapour Pressure:	174 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  83.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  174  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  64.9 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  128.8
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.68 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]:  1.460E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  0.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.8632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5324
   Biowin6 (MITI Non-Linear Model):   0.6397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4089
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5844
     BioHC Half-Life (days)     :   3.8402

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.28E+004 Pa (171 mm Hg)
  Log Koa (Koawin est  ): 2.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-010 
       Octanol/air (Koa) model:  7.05E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-009 
       Mackay model           :  1.05E-008 
       Octanol/air (Koa) model:  5.64E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7340 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.149 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): 7.64E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 1.523 (BCF = 33.35)
       log Kow used: 2.89 (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:     2.13  percent
    Total to Air:               94.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63            1.04         1000       
   Water     83.5            360          1000       
   Soil      13.8            720          1000       
   Sediment  1.14            3.24e+003    0          
     Persistence Time: 73.8 hr

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