Found 6798 results

Search term: C20H27N (Found by molecular formula)
ChemSpider 2D Image | Abieta-8,11,13-triene-18-nitrile | C20H27N

Abieta-8,11,13-triene-18-nitrile

  • Molecular FormulaC20H27N
  • Average mass281.435 Da
  • Monoisotopic mass281.214355 Da
  • ChemSpider ID86043

More details:

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

1-Phenanthrenecarbonitrile, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)- [ACD/Index Name]
250-488-6 [EINECS]
31148-95-5 [RN]
Abieta-8,11,13-trien-18-nitril [German] [ACD/IUPAC Name]
Abieta-8,11,13-triene-18-nitrile [ACD/IUPAC Name]
Abiéta-8,11,13-triène-18-nitrile [French] [ACD/IUPAC Name]
(1R-(α,4aβ,10aα))-1,2,3,4,4a,9,10,10a-Octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carbonitrile
[1R-(α,4aβ,10aα)]-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carbonitrile
1,4a-dimethyl-7-(methylethyl)-1,2,3,4,9,10,10a,4a-octahydrophenanthrenecarbonitrile
1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
More...

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

BAS 00457326 [DBID]
NSC 146197 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 152.2±18.5 °C
Index of Refraction: 1.544
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22374.11
ACD/KOC (pH 5.5): 45199.51
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22374.11
ACD/KOC (pH 7.4): 45199.51
Polar Surface Area: 24 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 41.0±5.0 dyne/cm
Molar Volume: 276.6±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.68E-005 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):  0.03631
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.162E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -3.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6620
   Biowin2 (Non-Linear Model)     :   0.7964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9209  (months      )
   Biowin4 (Primary Survey Model) :   2.9325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1339
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0807
 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):  0.00357 Pa (2.68E-005 mm Hg)
  Log Koa (Koawin est  ): 9.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  0.00118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0294 
       Mackay model           :  0.0629 
       Octanol/air (Koa) model:  0.0863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8101 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.471E+005
      Log Koc:  5.168 

 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 = 4.143 (BCF = 1.39e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      100.6  hours   (4.193 days)
    Half-Life from Model Lake :       1238  hours   (51.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0972          9.58         1000       
   Water     2.28            1.44e+003    1000       
   Soil      34              2.88e+003    1000       
   Sediment  63.6            1.3e+004     0          
     Persistence Time: 4.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement