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ChemSpider 2D Image | 1,4-Dihydrodicyclopropa[b,g]naphthalene | C12H8

1,4-Dihydrodicyclopropa[b,g]naphthalene

  • Molecular FormulaC12H8
  • Average mass152.192 Da
  • Monoisotopic mass152.062607 Da
  • ChemSpider ID553647

More details:

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

1,4-Dihydrodicyclopropa[b,g]naphtalène [French] [ACD/IUPAC Name]
1,4-Dihydrodicyclopropa[b,g]naphthalene [ACD/IUPAC Name]
1,4-Dihydrodicyclopropa[b,g]naphthalin [German] [ACD/IUPAC Name]
Dicyclopropa[b,g]naphthalene, 1,4-dihydro- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 357.9±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.0±0.8 kJ/mol
Flash Point: 182.9±10.3 °C
Index of Refraction: 1.862
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.61
ACD/KOC (pH 5.5): 1688.57
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.61
ACD/KOC (pH 7.4): 1688.57
Polar Surface Area: 0 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 110.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0134  (Modified Grain method)
    Subcooled liquid VP: 0.0252 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.45
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-004  atm-m3/mole
   Group Method:   7.05E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.568E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -2.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7298
   Biowin2 (Non-Linear Model)     :   0.8061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2522
   Biowin6 (MITI Non-Linear Model):   0.1886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2564
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8649
     BioHC Half-Life (days)     :   7.3274

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.36 Pa (0.0252 mm Hg)
  Log Koa (Koawin est  ): 6.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-007 
       Octanol/air (Koa) model:  8.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-005 
       Mackay model           :  7.14E-005 
       Octanol/air (Koa) model:  6.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.2548 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.033 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  4928.040039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.335 Min
   Fraction sorbed to airborne particulates (phi): 5.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5756
      Log Koc:  3.760 

 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 = 2.772 (BCF = 592.1)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1026  hours   (42.74 days)
    Half-Life from Model Lake : 1.129E+004  hours   (470.6 days)

 Removal In Wastewater Treatment:
    Total removal:              56.57  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.02  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000536        0.00555      1000       
   Water     22.1            360          1000       
   Soil      69.3            720          1000       
   Sediment  8.64            3.24e+003    0          
     Persistence Time: 499 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0134  (Modified Grain method)
    Subcooled liquid VP: 0.0252 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.45
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-004  atm-m3/mole
   Group Method:   7.05E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.568E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -2.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7298
   Biowin2 (Non-Linear Model)     :   0.8061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2522
   Biowin6 (MITI Non-Linear Model):   0.1886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2564
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8649
     BioHC Half-Life (days)     :   7.3274

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.36 Pa (0.0252 mm Hg)
  Log Koa (Koawin est  ): 6.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-007 
       Octanol/air (Koa) model:  8.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-005 
       Mackay model           :  7.14E-005 
       Octanol/air (Koa) model:  6.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.2548 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.033 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  4928.040039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.335 Min
   Fraction sorbed to airborne particulates (phi): 5.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5756
      Log Koc:  3.760 

 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 = 2.772 (BCF = 592.1)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1026  hours   (42.74 days)
    Half-Life from Model Lake : 1.129E+004  hours   (470.6 days)

 Removal In Wastewater Treatment:
    Total removal:              56.57  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.02  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000536        0.00555      1000       
   Water     22.1            360          1000       
   Soil      69.3            720          1000       
   Sediment  8.64            3.24e+003    0          
     Persistence Time: 499 hr

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