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ChemSpider 2D Image | 4-Cyano-4'-pentylbiphenyl | C18H19N

4-Cyano-4'-pentylbiphenyl

  • Molecular FormulaC18H19N
  • Average mass249.350 Da
  • Monoisotopic mass249.151749 Da
  • ChemSpider ID83347

More details:






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

(1,1'-Biphenyl)-4-carbonitrile, 4'-pentyl-
[1,1'-Biphenyl]-4-carbonitrile, 4'-pentyl- [ACD/Index Name]
255-093-2 [EINECS]
4′-n-pentyl-4-cyanobiphenyl
40817-08-1 [RN]
4-cyano-4′-pentylbiphenyl
4-Cyano-4'-pentylbiphenyl [Wiki]
4-Cyano-4-pentylbiphenyl
4-n-pentyl-4′-cyanobiphenyl
4'-Pentyl(1,1'-biphenyl)-4-carbonitrile
More...

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

328510_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02168230 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 361.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 193.5±17.3 °C
Index of Refraction: 1.569
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23818.35
ACD/KOC (pH 5.5): 47269.30
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23818.35
ACD/KOC (pH 7.4): 47269.30
Polar Surface Area: 24 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 241.5±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.1399
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-005  atm-m3/mole
   Group Method:   1.65E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.119E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0989
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.0916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3685
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.00029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.0227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9391 E-12 cm3/molecule-sec
      Half-Life =     1.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.279E+004
      Log Koc:  4.862 

 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 = 3.778 (BCF = 5999)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      57.64  hours   (2.402 days)
    Half-Life from Model Lake :      761.3  hours   (31.72 days)

 Removal In Wastewater Treatment:
    Total removal:              91.22  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.42  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            28.7         1000       
   Water     8.83            360          1000       
   Soil      41              720          1000       
   Sediment  49.1            3.24e+003    0          
     Persistence Time: 886 hr




                    

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