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ChemSpider 2D Image | MFCD00632546 | C18H21NO

MFCD00632546

  • Molecular FormulaC18H21NO
  • Average mass267.365 Da
  • Monoisotopic mass267.162323 Da
  • ChemSpider ID95125

More details:

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

[1,1'-Biphenyl]-4-carboxamide, 4'-pentyl- [ACD/Index Name]
4'-PENTYL(1,1'-BIPHENYL)-4-CARBOXAMIDE
4'-Pentyl-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
4'-Pentyl-4-biphenylcarboxamide [ACD/IUPAC Name]
4'-Pentyl-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
4'-Pentylbiphenyl-4-carboxamide
67613-13-2 [RN]
MFCD00632546
(1,1'-Biphenyl)-4-carboxamide, 4'-pentyl-
4-(4-pentylphenyl)benzamide
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 433.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.9±25.7 °C
Index of Refraction: 1.564
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3131.91
ACD/KOC (pH 5.5): 11063.58
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3131.91
ACD/KOC (pH 7.4): 11063.58
Polar Surface Area: 43 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 255.8±3.0 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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-009  (Modified Grain method)
    Subcooled liquid VP: 3.87E-007 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):  0.9882
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.731E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -7.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9935
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2020
   Biowin6 (MITI Non-Linear Model):   0.1031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9364
 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):  5.16E-005 Pa (3.87E-007 mm Hg)
  Log Koa (Koawin est  ): 12.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0581 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5058 E-12 cm3/molecule-sec
      Half-Life =     0.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.824E+004
      Log Koc:  4.583 

 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 = 3.161 (BCF = 1448)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+006  hours   (6.842E+004 days)
    Half-Life from Model Lake : 1.791E+007  hours   (7.464E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0324          17.7         1000       
   Water     12.8            360          1000       
   Soil      72.2            720          1000       
   Sediment  15              3.24e+003    0          
     Persistence Time: 892 hr

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