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ChemSpider 2D Image | Bicyclo[4.2.0]octa-1(6),3-diene | C8H10

Bicyclo[4.2.0]octa-1(6),3-diene

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID2033978

More details:






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

Bicyclo[4.2.0]octa-1(6),3-dien [German] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1(6),3-diene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1(6),3-diène [French] [ACD/IUPAC Name]
38325-66-5 [RN]
AC1MBM4Z
AGN-PC-0KKJ0X
AKOS004907665
bicyclo[4.2.0]octa-1(6),3-dien
bicyclo[4.2.0]octa-1(6),3-diene (en)
MFCD01845987

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 162.8±15.0 °C at 760 mmHg
    Vapour Pressure: 2.8±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 38.3±0.8 kJ/mol
    Flash Point: 28.1±15.2 °C
    Index of Refraction: 1.540
    Molar Refractivity: 34.4±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.49
    ACD/KOC (pH 5.5): 543.37
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.49
    ACD/KOC (pH 7.4): 543.37
    Polar Surface Area: 0 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 31.4±5.0 dyne/cm
    Molar Volume: 109.5±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) =  3.15
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  147.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -28.59  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.86  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  65.89
           log Kow used: 3.15 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  116.94 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   Incomplete
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.242E-002 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Can Not Estimate (can not calculate HenryLC)
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6970
       Biowin2 (Non-Linear Model)     :   0.8177
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4876
       Biowin6 (MITI Non-Linear Model):   0.6139
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2090
     Ready Biodegradability Prediction:   NO
    
     Hydrocarbon Biodegradation (BioHCwin v1.01):
         LOG BioHC Half-Life (days) :   1.4132
         BioHC Half-Life (days)     :  25.8969
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  719 Pa (5.39 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.17E-009 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.51E-007 
           Mackay model           :  3.34E-007 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  59.4889 E-12 cm3/molecule-sec
          Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.158 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): 2.42E-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 = 1.728 (BCF = 53.5)
           log Kow used: 3.15 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.0124 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River:        1.1  hours
        Half-Life from Model Lake :       98.4  hours   (4.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:              83.40  percent
        Total biodegradation:        0.05  percent
        Total sludge adsorption:     4.05  percent
        Total to Air:               79.31  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.8             1.04         1000       
       Water     45              360          1000       
       Soil      53.2            720          1000       
       Sediment  0.998           3.24e+003    0          
         Persistence Time: 138 hr
    
    
    
    
                        

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