ChemSpider 2D Image | Pentalene | C8H6

Pentalene

  • Molecular FormulaC8H6
  • Average mass102.133 Da
  • Monoisotopic mass102.046951 Da
  • ChemSpider ID4574194

More details:

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

250-25-9 [RN]
Pentalen [German] [ACD/IUPAC Name]
Pentalene [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Pentalène [French] [ACD/IUPAC Name]
2036517 [Beilstein]
PENTALENE 1(OR 2)-(BUTOXYMETHYL)OCTAHYDRO-

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

CHEBI:33074 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 308.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.8±0.8 kJ/mol
Flash Point: 97.2±13.6 °C
Index of Refraction: 1.630
Molar Refractivity: 34.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.87
ACD/KOC (pH 5.5): 712.43
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.87
ACD/KOC (pH 7.4): 712.43
Polar Surface Area: 0 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 35.3±5.0 dyne/cm
Molar Volume: 96.1±5.0 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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  194.8
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  221.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.156E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  0.205  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6984
   Biowin2 (Non-Linear Model)     :   0.8241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4424
   Biowin6 (MITI Non-Linear Model):   0.4302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0316
     BioHC Half-Life (days)     :  10.7552

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  555 Pa (4.16 mm Hg)
  Log Koa (Koawin est  ): 2.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-009 
       Octanol/air (Koa) model:  6.24E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.95E-007 
       Mackay model           :  4.33E-007 
       Octanol/air (Koa) model:  4.99E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.3624 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 Hrs
   Fraction sorbed to airborne particulates (phi): 3.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.1
      Log Koc:  2.732 

 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 = 1.312 (BCF = 20.53)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.0392 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.051  hours
    Half-Life from Model Lake :      96.63  hours   (4.026 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.33  percent
    Total to Air:               92.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            1.2          1000       
   Water     84.5            360          1000       
   Soil      12.9            720          1000       
   Sediment  0.706           3.24e+003    0          
     Persistence Time: 73 hr

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