ChemSpider 2D Image | L-(R)-valifenalate | C19H27ClN2O5

L-(R)-valifenalate

  • Molecular FormulaC19H27ClN2O5
  • Average mass398.881 Da
  • Monoisotopic mass398.160858 Da
  • ChemSpider ID19075415

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-3-(4-Chlorophényl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate de méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-chloro-β-[[(2S)-3-methyl-2-[[(1-methylethoxy)carbonyl]amino]-1-oxobutyl]amino]-, methyl ester, (βR)- [ACD/Index Name]
L-(R)-valifenalate
Methyl (3R)-3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate [ACD/IUPAC Name]
Methyl-(3R)-3-(4-chlorphenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoat [German] [ACD/IUPAC Name]
  • Miscellaneous

    • Chemical Class:

      A methyl 3-(4-chlorophenyl)-3-{[<element>N</element>-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of <element>N</element>-(isopropoxyc arbonyl)-<stereo>L</stereo>-valine with the amino group of methyl (3<stereo>R</stereo>)-3-amino-3-(4-chlorophenyl)propanoate. ChEBI CHEBI:83615
      A methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxyc; arbonyl)-L-valine with the amino gro up of methyl (3R)-3-amino-3-(4-chlorophenyl)propanoate. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83615
      A methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3R)-3-amino-3-(4-chlorophenyl)propanoate. ChEBI CHEBI:83615

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±30.1 °C
Index of Refraction: 1.515
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.55
ACD/KOC (pH 5.5): 1337.01
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.51
ACD/KOC (pH 7.4): 1336.74
Polar Surface Area: 94 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 339.4±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 8E-008 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):  9.004
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.676E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -10.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8391
   Biowin2 (Non-Linear Model)     :   0.9573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1504  (months      )
   Biowin4 (Primary Survey Model) :   3.7349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1189
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1803
 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):  1.07E-005 Pa (8E-008 mm Hg)
  Log Koa (Koawin est  ): 13.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  7.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1772 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8856
      Log Koc:  3.947 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.589 (BCF = 38.8)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+009  hours   (6.824E+007 days)
    Half-Life from Model Lake : 1.787E+010  hours   (7.444E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       5.41e-005       5.02         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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