ChemSpider 2D Image | DV1764200 | C19H21NO

DV1764200

  • Molecular FormulaC19H21NO
  • Average mass279.376 Da
  • Monoisotopic mass279.162323 Da
  • ChemSpider ID142645

More details:






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

[1,1'-Biphenyl]-4-carbonitrile, 4'-(hexyloxy)- [ACD/Index Name]
255-358-2 [EINECS]
4'-(Hexyloxy)[1,1'-biphenyl]-4-carbonitrile
4'-(Hexyloxy)-4-biphenylcarbonitril [German] [ACD/IUPAC Name]
4'-(Hexyloxy)-4-biphenylcarbonitrile [ACD/IUPAC Name]
4'-(Hexyloxy)-4-biphénylcarbonitrile [French] [ACD/IUPAC Name]
4'-(Hexyloxy)biphenyl-4-carbonitrile
41424-11-7 [RN]
DV1764200
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

338656_ALDRICH [DBID]
BRN 2216640 [DBID]
ZINC02504658 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 430.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 180.2±20.6 °C
Index of Refraction: 1.562
Molar Refractivity: 85.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10600.01
ACD/KOC (pH 5.5): 26479.12
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10600.01
ACD/KOC (pH 7.4): 26479.12
Polar Surface Area: 33 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 263.9±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-007  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  0.09028
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-007  atm-m3/mole
   Group Method:   1.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.551E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -4.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1619
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4611
   Biowin6 (MITI Non-Linear Model):   0.2983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0167
 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):  0.000528 Pa (3.96E-006 mm Hg)
  Log Koa (Koawin est  ): 10.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00568 
       Octanol/air (Koa) model:  0.00426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3059 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.632E+004
      Log Koc:  4.751 

 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 = 3.797 (BCF = 6268)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      65.25  hours   (2.719 days)
    Half-Life from Model Lake :        852  hours   (35.5 days)

 Removal In Wastewater Treatment:
    Total removal:              91.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.55  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       0.157           8.76         1000       
   Water     4.75            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  55.1            8.1e+003     0          
     Persistence Time: 2.29e+003 hr




                    

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