ChemSpider 2D Image | N,N'-1,2-Propanediyldi(4-biphenylcarboxamide) | C29H26N2O2

N,N'-1,2-Propanediyldi(4-biphenylcarboxamide)

  • Molecular FormulaC29H26N2O2
  • Average mass434.529 Da
  • Monoisotopic mass434.199432 Da
  • ChemSpider ID2962844

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N,N'-(1-methyl-1,2-ethanediyl)bis- [ACD/Index Name]
N-(2-{[1,1'-biphenyl]-4-ylformamido}propyl)-[1,1'-biphenyl]-4-carboxamide
N,N'-1,2-Propandiyldi(4-biphenylcarboxamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Propanediyldi(4-biphenylcarboxamide) [ACD/IUPAC Name]
N,N'-1,2-Propanediyldi(4-biphénylcarboxamide) [French] [ACD/IUPAC Name]
N-[2-({[1,1'-biphenyl]-4-yl}formamido)propyl]-[1,1'-biphenyl]-4-carboxamide
[1,1'-biphenyl]-4-carboxamide, N-[2-[([1,1'-biphenyl]-4-ylcarbonyl)amino]-1-methylethyl]-
349469-66-5 [RN]
4-phenyl-N-[(2R)-2-[(4-phenylbenzoyl)amino]propyl]benzamide
4-phenyl-N-[2-[(4-phenylbenzoyl)amino]propyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40165696 [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: 694.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.8±3.0 kJ/mol
    Flash Point: 210.6±31.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 131.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6515.79
    ACD/KOC (pH 5.5): 18690.84
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6515.79
    ACD/KOC (pH 7.4): 18690.82
    Polar Surface Area: 58 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 378.5±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-017  (Modified Grain method)
    Subcooled liquid VP: 8.67E-014 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):  0.01368
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0078944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.240E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -12.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2172
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1745  (months      )
   Biowin4 (Primary Survey Model) :   3.6414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1803
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8005
 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):  1.16E-011 Pa (8.67E-014 mm Hg)
  Log Koa (Koawin est  ): 18.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+005 
       Octanol/air (Koa) model:  1.16E+006 
   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 =  38.6113 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.324 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    :  3.421E+006
      Log Koc:  6.534 

 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 = 3.929 (BCF = 8500)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.307E+011  hours   (9.613E+009 days)
    Half-Life from Model Lake : 2.517E+012  hours   (1.049E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.0487          6.65         1000       
   Water     2.77            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  55.4            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

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