ChemSpider 2D Image | DV1764550 | C18H19NO

DV1764550

  • Molecular FormulaC18H19NO
  • Average mass265.350 Da
  • Monoisotopic mass265.146667 Da
  • ChemSpider ID94047

More details:

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

[1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- [ACD/Index Name]
257-875-9 [EINECS]
4'-(Pentyloxy)-4-biphenylcarbonitril [German] [ACD/IUPAC Name]
4'-(Pentyloxy)-4-biphenylcarbonitrile [ACD/IUPAC Name]
4'-(Pentyloxy)-4-biphénylcarbonitrile [French] [ACD/IUPAC Name]
4'-(Pentyloxy)biphenyl-4-carbonitrile
4-[4-(pentyloxy)phenyl]benzonitrile
4-Cyano-4'-pentyloxybiphenyl
4'-Pentyloxy-[1,1'-Biphenyl]-4-carbonitrile
52364-71-3 [RN]
More...

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

328529_ALDRICH [DBID]
BRN 2215500 [DBID]
CCRIS 4693 [DBID]
D 105 [DBID]
M 15 [DBID]
ZINC02023190 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 175.3±20.6 °C
Index of Refraction: 1.567
Molar Refractivity: 80.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5932.80
ACD/KOC (pH 5.5): 17477.98
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5932.80
ACD/KOC (pH 7.4): 17477.98
Polar Surface Area: 33 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 247.6±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-007  (Modified Grain method)
    Subcooled liquid VP: 7.6E-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):  0.2849
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-007  atm-m3/mole
   Group Method:   1.09E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.103E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -4.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1686
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4534
   Biowin6 (MITI Non-Linear Model):   0.2932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0427
 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):  0.00101 Pa (7.6E-006 mm Hg)
  Log Koa (Koawin est  ): 9.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.00183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0966 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8929 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.054E+004
      Log Koc:  4.485 

 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 = 3.419 (BCF = 2624)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      89.16  hours   (3.715 days)
    Half-Life from Model Lake :       1109  hours   (46.22 days)

 Removal In Wastewater Treatment:
    Total removal:              86.09  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.30  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.563           9.2          1000       
   Water     13.9            360          1000       
   Soil      52.8            720          1000       
   Sediment  32.8            3.24e+003    0          
     Persistence Time: 680 hr

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