ChemSpider 2D Image | N~5~-(Diaminomethylene)-N~2~-(diphenylacetyl)-N-(4-hydroxybenzyl)-L-ornithinamide | C27H31N5O3

N5-(Diaminomethylene)-N2-(diphenylacetyl)-N-(4-hydroxybenzyl)-L-ornithinamide

  • Molecular FormulaC27H31N5O3
  • Average mass473.567 Da
  • Monoisotopic mass473.242676 Da
  • ChemSpider ID8045149

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzeneacetamide, N-[(1S)-4-[(diaminomethylene)amino]-1-[[[(4-hydroxyphenyl)methyl]amino]carbonyl]butyl]-α-phenyl- [ACD/Index Name]
N5-(Diaminomethylen)-N2-(diphenylacetyl)-N-(4-hydroxybenzyl)-L-ornithinamid [German] [ACD/IUPAC Name]
N5-(Diaminométhylène)-N2-(2,2-diphénylacétyl)-N-(4-hydroxybenzyl)-L-ornithinamide [French] [ACD/IUPAC Name]
N5-(Diaminomethylene)-N2-(diphenylacetyl)-N-(4-hydroxybenzyl)-L-ornithinamide [ACD/IUPAC Name]
(2S)-5-(Diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 134.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.72
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.72
Polar Surface Area: 143 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 380.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-019  (Modified Grain method)
    Subcooled liquid VP: 3.15E-016 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):  27.74
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15175 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.628E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -24.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3690
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0698  (months      )
   Biowin4 (Primary Survey Model) :   3.5563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2321
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2952
 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):  4.2E-014 Pa (3.15E-016 mm Hg)
  Log Koa (Koawin est  ): 26.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E+007 
       Octanol/air (Koa) model:  8.81E+013 
   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 = 122.6593 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.229E+007
      Log Koc:  7.509 

 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 = 1.248 (BCF = 17.71)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.516E+022  hours   (2.298E+021 days)
    Half-Life from Model Lake : 6.017E+023  hours   (2.507E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.01e-009       2.09         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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