ChemSpider 2D Image | N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)dicyclopentanecarboxamide | C26H32N2O2

N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)dicyclopentanecarboxamide

  • Molecular FormulaC26H32N2O2
  • Average mass404.544 Da
  • Monoisotopic mass404.246368 Da
  • ChemSpider ID2204188

More details:

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

Cyclopentanecarboxamide, N,N'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis- [ACD/Index Name]
N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)dicyclopentancarboxamid [German] [ACD/IUPAC Name]
N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)dicyclopentanecarboxamide [ACD/IUPAC Name]
N,N'-(3,3'-Diméthyl-4,4'-biphényldiyl)dicyclopentanecarboxamide [French] [ACD/IUPAC Name]
cyclopentyl-N-{4-[4-(cyclopentylcarbonylamino)-3-methylphenyl]-2-methylphenyl}carboxamide
MFCD03399190
N,N'-(3,3'-dimethylbiphenyl-4,4'-diyl)dicyclopentanecarboxamide

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

ZINC04892135 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 618.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 185.3±31.7 °C
Index of Refraction: 1.627
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8446.33
ACD/KOC (pH 5.5): 22505.68
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8446.83
ACD/KOC (pH 7.4): 22506.99
Polar Surface Area: 58 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 343.0±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-015  (Modified Grain method)
    Subcooled liquid VP: 4.08E-012 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):  0.0582
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.415E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0846
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0470  (months      )
   Biowin4 (Primary Survey Model) :   3.5379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0768
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4970
 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):  5.44E-010 Pa (4.08E-012 mm Hg)
  Log Koa (Koawin est  ): 15.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E+003 
       Octanol/air (Koa) model:  968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9244 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.672E+005
      Log Koc:  5.938 

 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 = 3.531 (BCF = 3399)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.008E+008  hours   (2.503E+007 days)
    Half-Life from Model Lake : 6.554E+009  hours   (2.731E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.0691          6.43         1000       
   Water     5.04            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  43.2            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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