ChemSpider 2D Image | 1,1-di(decahydro-1-naphthyl)ethane | C22H38

1,1-di(decahydro-1-naphthyl)ethane

  • Molecular FormulaC22H38
  • Average mass302.537 Da
  • Monoisotopic mass302.297363 Da
  • ChemSpider ID249055

More details:

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

1,1'-(1,1-Ethandiyl)didecahydronaphthalin [German] [ACD/IUPAC Name]
1,1'-(1,1-Éthanediyl)didécahydronaphtalène [French] [ACD/IUPAC Name]
1,1'-(1,1-Ethanediyl)didecahydronaphthalene [ACD/IUPAC Name]
1,1-di(decahydro-1-naphthyl)ethane
Naphthalene, 1,1'-ethylidenebis[decahydro- [ACD/Index Name]
1-(1-Decahydro-1-naphthalenylethyl)decahydronaphthalene
1, 1-Di[1'-decahydronaphthyl]ethane
1, 1-Di[decahydro-1-naphthyl]ethane
1,1-Di(1'-decahydronaphthyl)ethane
1,1-Di[1'-decahydronaphthyl]ethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC136687 [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: 401.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 62.7±0.8 kJ/mol
Flash Point: 181.9±13.1 °C
Index of Refraction: 1.500
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 9.91
ACD/LogD (pH 5.5): 8.77
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1414426.63
ACD/LogD (pH 7.4): 8.77
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1414426.63
Polar Surface Area: 0 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 325.0±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) =  8.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000161 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):  0.0001025
       log Kow used: 8.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.768e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E+000  atm-m3/mole
   Group Method:   2.68E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.81  (KowWin est)
  Log Kaw used:  1.921  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6035
   Biowin2 (Non-Linear Model)     :   0.2163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1126
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8528
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.2533
     BioHC Half-Life (days)     : 1791.8650

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 6.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  1.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.000152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5455 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.449E+006
      Log Koc:  6.389 

 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 = 2.326 (BCF = 211.9)
       log Kow used: 8.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.04 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.775  hours
    Half-Life from Model Lake :      165.2  hours   (6.884 days)

 Removal In Wastewater Treatment:
    Total removal:              94.36  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.40  percent
    Total to Air:                2.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.083           5.76         1000       
   Water     1.91            900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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