ChemSpider 2D Image | N-[(2-Methoxyphenyl)carbamoyl]-3-methyl-L-valyl-N~2~-(cyclopentylmethyl)-N-hydroxyglycinamide | C22H34N4O5

N-[(2-Methoxyphenyl)carbamoyl]-3-methyl-L-valyl-N2-(cyclopentylmethyl)-N-hydroxyglycinamide

  • Molecular FormulaC22H34N4O5
  • Average mass434.529 Da
  • Monoisotopic mass434.252930 Da
  • ChemSpider ID8130222

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-N-(Cyclopentylmethyl)-N-(2-(Hydroxyamino)-2-Oxoethyl)-2-(3-(2-Methoxyphenyl)ureido)-3,3-Dimethylbutanamide
Glycinamide, N-[[(2-methoxyphenyl)amino]carbonyl]-3-methyl-L-valyl-N2-(cyclopentylmethyl)-N-hydroxy- [ACD/Index Name]
N-[(2-Methoxyphenyl)carbamoyl]-3-methyl-L-valyl-N2-(cyclopentylmethyl)-N-hydroxyglycinamid [German] [ACD/IUPAC Name]
N-[(2-Methoxyphenyl)carbamoyl]-3-methyl-L-valyl-N2-(cyclopentylmethyl)-N-hydroxyglycinamide [ACD/IUPAC Name]
N-[(2-Méthoxyphényl)carbamoyl]-3-méthyl-L-valyl-N2-(cyclopentylméthyl)-N-hydroxyglycinamide [French] [ACD/IUPAC Name]
MDB

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: 1.567
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.98
ACD/KOC (pH 5.5): 358.28
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.35
ACD/KOC (pH 7.4): 349.54
Polar Surface Area: 120 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 360.4±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-019  (Modified Grain method)
    Subcooled liquid VP: 8.77E-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):  3.027
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1298.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -21.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6988
   Biowin2 (Non-Linear Model)     :   0.5137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9144  (months      )
   Biowin4 (Primary Survey Model) :   3.3499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0171
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1425
 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):  1.17E-013 Pa (8.77E-016 mm Hg)
  Log Koa (Koawin est  ): 24.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+007 
       Octanol/air (Koa) model:  8.53E+011 
   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 =  80.5785 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.593 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    :  1.191E+004
      Log Koc:  4.076 

 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 = 1.815 (BCF = 65.34)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.317E+019  hours   (3.882E+018 days)
    Half-Life from Model Lake : 1.016E+021  hours   (4.235E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       1.41e-007       3.18         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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