ChemSpider 2D Image | 1,2-Dihydrocyclobuta[a]naphthalene | C12H10

1,2-Dihydrocyclobuta[a]naphthalene

  • Molecular FormulaC12H10
  • Average mass154.208 Da
  • Monoisotopic mass154.078247 Da
  • ChemSpider ID125006

More details:

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

1,2-Dihydrocyclobuta[a]naphtalène [French] [ACD/IUPAC Name]
1,2-Dihydrocyclobuta[a]naphthalene [ACD/IUPAC Name]
1,2-Dihydrocyclobuta[a]naphthalin [German] [ACD/IUPAC Name]
32277-35-3 [RN]
Cyclobuta(a)naphthalene, 1,2-dihydro-
Cyclobuta[a]naphthalene, 1,2-dihydro- [ACD/Index Name]
1H,2H-CYCLOBUTA[A]NAPHTHALENE
Cyclobuta[a]naphthalene,1,2-dihydro-
naphthocyclobutane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 291.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.0±0.8 kJ/mol
Flash Point: 131.4±9.7 °C
Index of Refraction: 1.692
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 439.74
ACD/KOC (pH 5.5): 2713.96
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 439.74
ACD/KOC (pH 7.4): 2713.96
Polar Surface Area: 0 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 134.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0259  (Modified Grain method)
    Subcooled liquid VP: 0.0299 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):  39.31
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-003  atm-m3/mole
   Group Method:   3.97E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -1.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.6940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8584  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3442
   Biowin6 (MITI Non-Linear Model):   0.2917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0062
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4855
     BioHC Half-Life (days)     :  30.5846

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.99 Pa (0.0299 mm Hg)
  Log Koa (Koawin est  ): 4.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-007 
       Octanol/air (Koa) model:  1.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-005 
       Mackay model           :  6.02E-005 
       Octanol/air (Koa) model:  1.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.1718 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.493750 E-17 cm3/molecule-sec
      Half-Life =     0.121 Days (at 7E11 mol/cm3)
      Half-Life =      2.897 Hrs
   Fraction sorbed to airborne particulates (phi): 4.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3029
      Log Koc:  3.481 

 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 = 2.246 (BCF = 176)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.58  hours
    Half-Life from Model Lake :      317.7  hours   (13.24 days)

 Removal In Wastewater Treatment:
    Total removal:              24.37  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.49  percent
    Total to Air:                1.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           1.21         1000       
   Water     22.3            360          1000       
   Soil      75.5            720          1000       
   Sediment  1.97            3.24e+003    0          
     Persistence Time: 455 hr

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