ChemSpider 2D Image | UNII:EB12VHM8TR | C13H19N

UNII:EB12VHM8TR

  • Molecular FormulaC13H19N
  • Average mass189.297 Da
  • Monoisotopic mass189.151749 Da
  • ChemSpider ID145642

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

1,2,3,4,5,6,7,8-Octahydro-8,8-dimethyl-2-naphthalenecarbonitrile
1,2,3,4,5,6,7,8-octahydro-8,8-dimethyl-2-naphthonitrile
277-081-6 [EINECS]
2-Naphthalenecarbonitrile, 1,2,3,4,5,6,7,8-octahydro-8,8-dimethyl- [ACD/Index Name]
8,8-Diméthyl-1,2,3,4,5,6,7,8-octahydro-2-naphtalènecarbonitrile [French] [ACD/IUPAC Name]
8,8-Dimethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenecarbonitrile [ACD/IUPAC Name]
8,8-Dimethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalincarbonitril [German] [ACD/IUPAC Name]
8,8-Dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbonitrile
UNII:EB12VHM8TR
1,2,3,4,5,6,7,8-octahydro-8,8-dimethylnaphthalene-2-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EB12VHM8TR [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 307.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 113.5±17.6 °C
Index of Refraction: 1.506
Molar Refractivity: 57.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 462.28
ACD/KOC (pH 5.5): 2812.83
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.28
ACD/KOC (pH 7.4): 2812.83
Polar Surface Area: 24 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 36.4±5.0 dyne/cm
Molar Volume: 193.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000914  (Modified Grain method)
    Subcooled liquid VP: 0.00255 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):  9.172
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -2.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7805
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4199
   Biowin6 (MITI Non-Linear Model):   0.2733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3379
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.34 Pa (0.00255 mm Hg)
  Log Koa (Koawin est  ): 6.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  4.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000319 
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  3.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0412 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1624
      Log Koc:  3.211 

 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 = 2.427 (BCF = 267)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000164 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.316  hours
    Half-Life from Model Lake :      184.3  hours   (7.678 days)

 Removal In Wastewater Treatment:
    Total removal:              36.97  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.64  percent
    Total to Air:                5.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0179          0.272        1000       
   Water     12              900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  3.26            8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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