ChemSpider 2D Image | Methyl (4S)-1-(3-methyl-2-butenoyl)-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-L-prolyl-D-valinate | C24H34N4O5S

Methyl (4S)-1-(3-methyl-2-butenoyl)-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-L-prolyl-D-valinate

  • Molecular FormulaC24H34N4O5S
  • Average mass490.616 Da
  • Monoisotopic mass490.224976 Da
  • ChemSpider ID5409301
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(4S)-1-(3-Méthyl-2-butenoyl)-4-({[3-(méthylsulfanyl)phényl]carbamoyl}amino)-L-prolyl-D-valinate de méthyle [French] [ACD/IUPAC Name]
D-Valine, (4S)-1-(3-methyl-1-oxo-2-buten-1-yl)-4-[[[[3-(methylthio)phenyl]amino]carbonyl]amino]-L-prolyl-, methyl ester [ACD/Index Name]
Methyl (4S)-1-(3-methyl-2-butenoyl)-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-L-prolyl-D-valinate [ACD/IUPAC Name]
Methyl-(4S)-1-(3-methyl-2-butenoyl)-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)-L-prolyl-D-valinat [German] [ACD/IUPAC Name]

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

ZINC03838915 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 685.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 368.5±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.12
ACD/KOC (pH 5.5): 523.41
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.12
ACD/KOC (pH 7.4): 523.37
Polar Surface Area: 142 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 396.6±5.0 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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-016  (Modified Grain method)
    Subcooled liquid VP: 3.27E-013 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):  8.398
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  456.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -21.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1085
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1467  (months      )
   Biowin4 (Primary Survey Model) :   3.7797  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1459
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5533
 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):  4.36E-011 Pa (3.27E-013 mm Hg)
  Log Koa (Koawin est  ): 23.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E+004 
       Octanol/air (Koa) model:  1.83E+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 = 277.4985 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.752 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  1.069E+004
      Log Koc:  4.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.095 (BCF = 12.45)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.847E+020  hours   (7.697E+018 days)
    Half-Life from Model Lake : 2.015E+021  hours   (8.397E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       2.68e-010       0.741        1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

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