ChemSpider 2D Image | N-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-4-biphenylcarboxamide | C21H16N4O2

N-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-4-biphenylcarboxamide

  • Molecular FormulaC21H16N4O2
  • Average mass356.377 Da
  • Monoisotopic mass356.127319 Da
  • ChemSpider ID2163576

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-[(1E)-amino(2-benzoxazolylamino)methylene]-
[1,1'-biphenyl]-4-carboxamide, N-[(1Z)-amino(2-benzoxazolylamino)methylene]-
[1,1'-Biphenyl]-4-carboxamide, N-[amino(2-benzoxazolylimino)methyl]- [ACD/Index Name]
N-[(E)-Amino(1,3-benzoxazol-2-ylamino)methylene]biphenyl-4-carboxamide
N-[(Z)-Amino(1,3-benzoxazol-2-ylamino)methylene]biphenyl-4-carboxamide
N-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-4-biphenylcarboxamide [ACD/IUPAC Name]
N-[N'-(1,3-Benzoxazol-2-yl)carbamimidoyl]-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
(2Z)-3-amino-3-(benzoxazol-2-ylamino)-1-(4-phenylphenyl)-2-azaprop-2-en-1-one
(NE)-N-[AMINO-(1,3-BENZOXAZOL-2-YLAMINO)METHYLIDENE]-4-PHENYLBENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04824764 [DBID]
ZINC05102704 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 102.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 155.17
    ACD/KOC (pH 5.5): 1287.44
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 151.65
    ACD/KOC (pH 7.4): 1258.29
    Polar Surface Area: 94 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 271.2±7.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.44E-010 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):  37.59
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  415.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.701E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -17.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9161
   Biowin2 (Non-Linear Model)     :   0.9197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1146
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7542
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 20.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  2.63E+007 
   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 =  42.8481 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.996 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    :  1.537E+006
      Log Koc:  6.187 

 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 = 1.264 (BCF = 18.37)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.365E+016  hours   (5.686E+014 days)
    Half-Life from Model Lake : 1.489E+017  hours   (6.203E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       7.08e-009       5.99         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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