ChemSpider 2D Image | 3-CYCLOPENTYL-1-PROPYNE | C8H12

3-CYCLOPENTYL-1-PROPYNE

  • Molecular FormulaC8H12
  • Average mass108.181 Da
  • Monoisotopic mass108.093903 Da
  • ChemSpider ID454454

More details:

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

116279-08-4 [RN]
2-Propin-1-ylcyclopentan [German] [ACD/IUPAC Name]
2-Propyn-1-ylcyclopentane [ACD/IUPAC Name]
2-Propyn-1-ylcyclopentane [French] [ACD/IUPAC Name]
3-CYCLOPENTYL-1-PROPYNE
Cyclopentane, 2-propyn-1-yl- [ACD/Index Name]
MFCD00041559 [MDL number]
Prop-2-yn-1-ylcyclopentane
(prop-2-yn-1-yl)cyclopentane
2-Propynylcyclopentane
More...

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

632074_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 131.6±9.0 °C at 760 mmHg
Vapour Pressure: 11.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.4±0.8 kJ/mol
Flash Point: 20.3±12.9 °C
Index of Refraction: 1.463
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.29
ACD/KOC (pH 5.5): 1066.69
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.29
ACD/KOC (pH 7.4): 1066.69
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 126.6±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  47.48
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-002  atm-m3/mole
   Group Method:   1.20E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.836E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  0.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.233
      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)    :   0.5311
   Biowin6 (MITI Non-Linear Model):   0.6567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4215
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9385
     BioHC Half-Life (days)     :   8.6787

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E+003 Pa (8.76 mm Hg)
  Log Koa (Koawin est  ): 3.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-009 
       Octanol/air (Koa) model:  4.2E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.28E-008 
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  3.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0767 E-12 cm3/molecule-sec
      Half-Life =     0.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.49E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.851 (BCF = 70.92)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.112  hours
    Half-Life from Model Lake :      99.34  hours   (4.139 days)

 Removal In Wastewater Treatment:
    Total removal:              83.14  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     5.53  percent
    Total to Air:               77.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.42            18.2         1000       
   Water     34.9            360          1000       
   Soil      55.6            720          1000       
   Sediment  1.06            3.24e+003    0          
     Persistence Time: 178 hr

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