ChemSpider 2D Image | Arbaclofen placarbil | C19H26ClNO6

Arbaclofen placarbil

  • Molecular FormulaC19H26ClNO6
  • Average mass399.866 Da
  • Monoisotopic mass399.144867 Da
  • ChemSpider ID9456008

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(3R)-3-(4-Chlorophenyl)-4-({[(1S)-1-(isobutyryloxy)-2-methylpropoxy]carbonyl}amino)butanoic acid [ACD/IUPAC Name]
(3R)-3-(4-Chlorphenyl)-4-({[(1S)-1-(isobutyryloxy)-2-methylpropoxy]carbonyl}amino)butansäure [German] [ACD/IUPAC Name]
847353-30-4 [RN]
Acide (3R)-3-(4-chlorophényl)-4-({[(1S)-1-(isobutyryloxy)-2-méthylpropoxy]carbonyl}amino)butanoïque [French] [ACD/IUPAC Name]
Arbaclofen placarbil [INN] [USAN] [Wiki]
arbaclofène placarbil [French] [INN]
arbaclofeno placarbilo [Spanish] [INN]
arbaclofenum placarbilum [Latin] [INN]
Benzenepropanoic acid, 4-chloro-β-[[[[(1S)-2-methyl-1-(2-methyl-1-oxopropoxy)propoxy]carbonyl]amino]methyl]-, (βR)- [ACD/Index Name]
XP19986
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8861 [DBID]
W89H91R7VX [DBID]
UNII:W89H91R7VX [DBID]
UNII-W89H91R7VX [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: 545.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 283.5±30.1 °C
Index of Refraction: 1.523
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 30.30
ACD/KOC (pH 5.5): 189.71
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.03
Polar Surface Area: 102 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 328.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  1.8
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.128E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -13.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7558
   Biowin2 (Non-Linear Model)     :   0.8354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8451  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0183
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4345
 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):  4.6E-005 Pa (3.45E-007 mm Hg)
  Log Koa (Koawin est  ): 17.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  1.6E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.702 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2661 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1292
      Log Koc:  3.111 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.015E-003  L/mol-sec
  Kb Half-Life at pH 8:      21.641  years  
  Kb Half-Life at pH 7:     216.412  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+012  hours   (7.292E+010 days)
    Half-Life from Model Lake : 1.909E+013  hours   (7.955E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       1.91e-008       6.54         1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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