ChemSpider 2D Image | DV1764400 | C21H25N

DV1764400

  • Molecular FormulaC21H25N
  • Average mass291.430 Da
  • Monoisotopic mass291.198700 Da
  • ChemSpider ID94149

More details:






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

[1,1'-Biphenyl]-4-carbonitrile, 4'-octyl- [ACD/Index Name]
258-120-6 [EINECS]
4-cyano-4'-octylbiphenyl
4-n-octyl-4′-cyanobiphenyl
4'-Octyl-[1,1'-biphenyl]-4-carbonitrile
4-octyl-4′-cyanobiphenyl
4'-Octyl-4-biphenylcarbonitril [German] [ACD/IUPAC Name]
4'-Octyl-4-biphenylcarbonitrile [ACD/IUPAC Name]
4'-Octyl-4-biphénylcarbonitrile [French] [ACD/IUPAC Name]
4'-octyl-4-cyanobiphenyl
More...

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

338680_ALDRICH [DBID]
BRN 1913854 [DBID]
K 24 [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: 433.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 217.7±18.2 °C
Index of Refraction: 1.554
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 7.70
ACD/BCF (pH 5.5): 422066.16
ACD/KOC (pH 5.5): 370015.28
ACD/LogD (pH 7.4): 7.70
ACD/BCF (pH 7.4): 422066.16
ACD/KOC (pH 7.4): 370015.28
Polar Surface Area: 24 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 290.2±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-008  (Modified Grain method)
    Subcooled liquid VP: 2.11E-006 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):  0.004457
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00028918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-005  atm-m3/mole
   Group Method:   4.66E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.587E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -2.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0789
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2237
   Biowin6 (MITI Non-Linear Model):   0.0979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2905
 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):  0.000281 Pa (2.11E-006 mm Hg)
  Log Koa (Koawin est  ): 10.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.00365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.278 
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  0.226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1783 E-12 cm3/molecule-sec
      Half-Life =     0.812 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.567E+005
      Log Koc:  5.660 

 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 = 2.914 (BCF = 820.5)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.19  hours
    Half-Life from Model Lake :      396.1  hours   (16.51 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.187           19.5         1000       
   Water     1.95            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  66.8            8.1e+003     0          
     Persistence Time: 3.23e+003 hr




                    

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