ChemSpider 2D Image | 1-[(Benzyloxy)carbonyl]-L-prolyl-L-leucylglycinamide | C21H30N4O5

1-[(Benzyloxy)carbonyl]-L-prolyl-L-leucylglycinamide

  • Molecular FormulaC21H30N4O5
  • Average mass418.487 Da
  • Monoisotopic mass418.221619 Da
  • ChemSpider ID5605414
  • defined stereocentres - 2 of 2 defined stereocentres


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

1-[(Benzyloxy)carbonyl]-L-prolyl-L-leucylglycinamid [German] [ACD/IUPAC Name]
1-[(Benzyloxy)carbonyl]-L-prolyl-L-leucylglycinamide [ACD/IUPAC Name]
1-[(Benzyloxy)carbonyl]-L-prolyl-L-leucylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-((phenylmethoxy)carbonyl)-L-prolyl-L-leucyl-
Glycinamide, 1-[(phenylmethoxy)carbonyl]-L-prolyl-L-leucyl- [ACD/Index Name]
[14485-80-4]
14485-80-4 [RN]
benzyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
BENZYL (2S)-2-{[(1S)-1-(CARBAMOYLMETHYLCARBAMOYL)-3-METHYLBUTYL]CARBAMOYL}PYRROLIDINE-1-CARBOXYLATE
benzyl (2S)-2-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04536040 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 731.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 395.9±32.9 °C
Index of Refraction: 1.557
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 66.30
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 66.30
Polar Surface Area: 131 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 341.2±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-016  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  307.1
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6314e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.836E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -18.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3864
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0870  (months      )
   Biowin4 (Primary Survey Model) :   4.0588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1411
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8933
 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):  6.45E-011 Pa (4.84E-013 mm Hg)
  Log Koa (Koawin est  ): 19.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E+004 
       Octanol/air (Koa) model:  8.15E+006 
   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 =  60.3155 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.128 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    :  1.172E+005
      Log Koc:  5.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.009E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.093E+014  years  
  Kb Half-Life at pH 7: 1.093E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.097 (BCF = 1.25)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.516E+017  hours   (6.317E+015 days)
    Half-Life from Model Lake : 1.654E+018  hours   (6.891E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.42e-007       4.26         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.3e+003 hr




                    

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