ChemSpider 2D Image | Methyl N-[(4-carbamoyl-1-piperidinyl)carbonyl]-L-valinate | C13H23N3O4

Methyl N-[(4-carbamoyl-1-piperidinyl)carbonyl]-L-valinate

  • Molecular FormulaC13H23N3O4
  • Average mass285.339 Da
  • Monoisotopic mass285.168854 Da
  • ChemSpider ID5914825

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Valine, N-[[4-(aminocarbonyl)-1-piperidinyl]carbonyl]-, methyl ester [ACD/Index Name]
Methyl N-[(4-carbamoyl-1-piperidinyl)carbonyl]-L-valinate [ACD/IUPAC Name]
Methyl-N-[(4-carbamoyl-1-piperidinyl)carbonyl]-L-valinat [German] [ACD/IUPAC Name]
N-[(4-Carbamoyl-1-pipéridinyl)carbonyl]-L-valinate de méthyle [French] [ACD/IUPAC Name]
(S)-methyl 2-(4-carbamoylpiperidine-1-carboxamido)-3-methylbutanoate
1173684-17-7 [RN]
methyl (2S)-2-[(4-carbamoylpiperidine-1-carbonyl)amino]-3-methylbutanoate
methyl N-[(4-carbamoylpiperidin-1-yl)carbonyl]-L-valinate

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

ZINC05269731 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 543.7±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.6±29.8 °C
    Index of Refraction: 1.508
    Molar Refractivity: 72.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.16
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.02
    ACD/KOC (pH 5.5): 35.23
    ACD/LogD (pH 7.4): 0.31
    ACD/BCF (pH 7.4): 1.02
    ACD/KOC (pH 7.4): 35.23
    Polar Surface Area: 102 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 242.8±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.14E-007 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):  449.5
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2517e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.840E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -14.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9960
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8704  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3248
   Biowin6 (MITI Non-Linear Model):   0.1539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5710
 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):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5536 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.7
      Log Koc:  2.187 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.472E+013  hours   (6.132E+011 days)
    Half-Life from Model Lake : 1.606E+014  hours   (6.69E+012 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       5.93e-009       8.4          1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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