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Search term: MF = 'C_{30}H_{40}N_{2}O_{2}'
ChemSpider 2D Image | N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-butylcyclopropanecarboxamide) | C30H40N2O2

N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-butylcyclopropanecarboxamide)

  • Molecular FormulaC30H40N2O2
  • Average mass460.651 Da
  • Monoisotopic mass460.308990 Da
  • ChemSpider ID2350136

More details:

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

Cyclopropanecarboxamide, N,N'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[2-butyl- [ACD/Index Name]
N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-butylcyclopropancarboxamid) [German] [ACD/IUPAC Name]
N,N'-(3,3'-Dimethyl-4,4'-biphenyldiyl)bis(2-butylcyclopropanecarboxamide) [ACD/IUPAC Name]
N,N'-(3,3'-Diméthyl-4,4'-biphényldiyl)bis(2-butylcyclopropanecarboxamide) [French] [ACD/IUPAC Name]
294656-87-4 [RN]
2-butyl-N-[4-[4-[(2-butylcyclopropanecarbonyl)amino]-3-methylphenyl]-2-methylphenyl]cyclopropane-1-carboxamide
N,N'-(3,3'-dimethylbiphenyl-4,4'-diyl)bis(2-butylcyclopropanecarboxamide)

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

BAS 00190512 [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: 635.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 162.5±31.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 140.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 8.14
    ACD/LogD (pH 5.5): 7.40
    ACD/BCF (pH 5.5): 249220.11
    ACD/KOC (pH 5.5): 253770.63
    ACD/LogD (pH 7.4): 7.40
    ACD/BCF (pH 7.4): 249235.16
    ACD/KOC (pH 7.4): 253785.95
    Polar Surface Area: 58 Å2
    Polarizability: 55.6±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 413.2±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-016  (Modified Grain method)
    Subcooled liquid VP: 4.67E-013 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):  0.0007257
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3996e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.508E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -9.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2747
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9950  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1137
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3367
 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):  6.23E-011 Pa (4.67E-013 mm Hg)
  Log Koa (Koawin est  ): 16.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E+004 
       Octanol/air (Koa) model:  2.01E+004 
   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 =  31.0291 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.137 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    :  8.85E+006
      Log Koc:  6.947 

 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 = 4.382 (BCF = 2.408e+004)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+008  hours   (8.584E+006 days)
    Half-Life from Model Lake : 2.247E+009  hours   (9.364E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0817          8.27         1000       
   Water     1.92            900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  66              8.1e+003     0          
     Persistence Time: 3.29e+003 hr

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