ChemSpider 2D Image | N,N'-2,2'-Biphenyldiyldipropanamide | C18H20N2O2

N,N'-2,2'-Biphenyldiyldipropanamide

  • Molecular FormulaC18H20N2O2
  • Average mass296.364 Da
  • Monoisotopic mass296.152466 Da
  • ChemSpider ID638235

More details:

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

N,N'-2,2'-Biphenyldiyldipropanamid [German] [ACD/IUPAC Name]
N,N'-2,2'-Biphenyldiyldipropanamide [ACD/IUPAC Name]
N,N'-2,2'-Biphényldiyldipropanamide [French] [ACD/IUPAC Name]
Propanamide, N,N'-[1,1'-biphenyl]-2,2'-diylbis- [ACD/Index Name]
2,2'-dipropionamidobiphenyl
26625-16-1 [RN]
AC1LE5NA
AGN-PC-0JVL2C
ARONIS022415
MFCD02603463
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15538288 [DBID]
EU-0011673 [DBID]
TimTec1_002839 [DBID]
ZINC00143506 [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: 496.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 177.4±21.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.36
    ACD/KOC (pH 5.5): 428.48
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.36
    ACD/KOC (pH 7.4): 428.48
    Polar Surface Area: 58 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 253.9±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-009 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):  355.6
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -10.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0268
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8310  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2491
   Biowin6 (MITI Non-Linear Model):   0.0832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1703
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 12.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  0.267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2025 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7719
      Log Koc:  3.888 

 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 = 0.706 (BCF = 5.08)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.631E+008  hours   (2.763E+007 days)
    Half-Life from Model Lake : 7.234E+009  hours   (3.014E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0118          12.7         1000       
   Water     26.4            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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