ChemSpider 2D Image | (4S)-4-[(Isopropylcarbamoyl)amino]-1-[(methylsulfanyl)acetyl]-L-prolyl-D-tryptophanamide | C23H32N6O4S

(4S)-4-[(Isopropylcarbamoyl)amino]-1-[(methylsulfanyl)acetyl]-L-prolyl-D-tryptophanamide

  • Molecular FormulaC23H32N6O4S
  • Average mass488.603 Da
  • Monoisotopic mass488.220581 Da
  • ChemSpider ID5471729
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(4S)-4-[(Isopropylcarbamoyl)amino]-1-[(methylsulfanyl)acetyl]-L-prolyl-D-tryptophanamid [German] [ACD/IUPAC Name]
(4S)-4-[(Isopropylcarbamoyl)amino]-1-[(methylsulfanyl)acetyl]-L-prolyl-D-tryptophanamide [ACD/IUPAC Name]
(4S)-4-[(Isopropylcarbamoyl)amino]-1-[2-(méthylsulfanyl)acétyl]-L-prolyl-D-tryptophaneamide [French] [ACD/IUPAC Name]
D-Tryptophanamide, (4S)-4-[[[(1-methylethyl)amino]carbonyl]amino]-1-[2-(methylthio)acetyl]-L-prolyl- [ACD/Index Name]

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

ZINC04200862 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 908.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.1±3.0 kJ/mol
Flash Point: 503.1±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.52
ACD/KOC (pH 5.5): 85.59
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 85.59
Polar Surface Area: 175 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 365.7±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  810.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-020  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  62.57
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8186e+005 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 :   6.68E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.411E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -30.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2001
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8819  (months      )
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3625
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1720
 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):  2.27E-014 Pa (1.7E-016 mm Hg)
  Log Koa (Koawin est  ): 30.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+008 
       Octanol/air (Koa) model:  5.55E+017 
   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 = 270.2729 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.494 Min
   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    :  1.163E+006
      Log Koc:  6.066 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+029  hours   (8.072E+027 days)
    Half-Life from Model Lake : 2.114E+030  hours   (8.806E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.29e-015       0.95         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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