ChemSpider 2D Image | N-[4-({2-[2-(4-Biphenylyloxy)propanoyl]hydrazino}carbonyl)phenyl]-3-methylbutanamide | C27H29N3O4

N-[4-({2-[2-(4-Biphenylyloxy)propanoyl]hydrazino}carbonyl)phenyl]-3-methylbutanamide

  • Molecular FormulaC27H29N3O4
  • Average mass459.537 Da
  • Monoisotopic mass459.215820 Da
  • ChemSpider ID4133463

More details:

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

Benzoic acid, 4-[(3-methyl-1-oxobutyl)amino]-, 2-[2-([1,1'-biphenyl]-4-yloxy)-1-oxopropyl]hydrazide [ACD/Index Name]
N-[4-({2-[2-(4-Biphenylyloxy)propanoyl]hydrazino}carbonyl)phenyl]-3-methylbutanamid [German] [ACD/IUPAC Name]
N-[4-({2-[2-(4-Biphenylyloxy)propanoyl]hydrazino}carbonyl)phenyl]-3-methylbutanamide [ACD/IUPAC Name]
N-[4-({2-[2-(4-Biphénylyloxy)propanoyl]hydrazino}carbonyl)phényl]-3-méthylbutanamide [French] [ACD/IUPAC Name]
3-methyl-N-(4-{N-[2-(4-phenylphenoxy)propanoylamino]carbamoyl}phenyl)butanamide
3-methyl-N-[4-[[2-(4-phenylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide
880569-96-0 [RN]
MFCD07139506
N-(4-{N'-[2-(Biphenyl-4-yloxy)-propionyl]-hydrazinocarbonyl}-phenyl)-3-methyl-butyramide
N-[4-({2-[2-([1,1'-biphenyl]-4-yloxy)propanoyl]hydrazino}carbonyl)phenyl]-3-methylbutanamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 756.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.3±3.0 kJ/mol
    Flash Point: 411.6±32.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 131.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 282.54
    ACD/KOC (pH 5.5): 1977.38
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 282.27
    ACD/KOC (pH 7.4): 1975.44
    Polar Surface Area: 97 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 385.8±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  760.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-018  (Modified Grain method)
    Subcooled liquid VP: 4E-015 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):  0.1175
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.433E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -16.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9989
   Biowin2 (Non-Linear Model)     :   0.9616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0933  (months      )
   Biowin4 (Primary Survey Model) :   3.4722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6500
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1206
 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):  5.33E-013 Pa (4E-015 mm Hg)
  Log Koa (Koawin est  ): 21.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E+006 
       Octanol/air (Koa) model:  8.11E+008 
   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 =  59.2367 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.167 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    :  1.134E+005
      Log Koc:  5.054 

 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 = 2.945 (BCF = 881.6)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.154E+015  hours   (1.314E+014 days)
    Half-Life from Model Lake :  3.44E+016  hours   (1.433E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.00104         4.33         1000       
   Water     7.12            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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