ChemSpider 2D Image | (+)-Baclofen | C10H12ClNO2

(+)-Baclofen

  • Molecular FormulaC10H12ClNO2
  • Average mass213.661 Da
  • Monoisotopic mass213.055649 Da
  • ChemSpider ID40578
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(+)-Baclofen
(3S)-4-Amino-3-(4-chlorophenyl)butanoic acid [ACD/IUPAC Name]
(3S)-4-Amino-3-(4-chlorphenyl)butansäure [German] [ACD/IUPAC Name]
(L)-Baclofen
(S)-Baclofen
66514-99-6 [RN]
Acide (3S)-4-amino-3-(4-chlorophényl)butanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(aminomethyl)-4-chloro-, (βS)- [ACD/Index Name]
L-(+)-Baclofen
S(+)-Baclofen
More...

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

3OHN4989XM [DBID]
Lopac-B-5399 [DBID]
NCGC00015156-01 [DBID]
NCGC00016565-01 [DBID]
NCGC00024579-01 [DBID]
Tocris-0417 [DBID]
UNII:3OHN4989XM [DBID]
UNII-3OHN4989XM [DBID]
ZINC00085733 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 364.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 174.1±25.1 °C
Index of Refraction: 1.577
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 166.3±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) =  -1.32
    Log Kow (Exper. database match) =  -0.96
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-008  (Modified Grain method)
    MP  (exp database):  206-208 deg C
    Subcooled liquid VP: 2.3E-006 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):  2090
       log Kow used: -0.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-012  atm-m3/mole
   Group Method:   2.08E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.740E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (exp database)
  Log Kaw used:  -9.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7446
   Biowin2 (Non-Linear Model)     :   0.5718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8346  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4191
   Biowin6 (MITI Non-Linear Model):   0.1963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3868
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 8.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.0088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6513 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.7
      Log Koc:  2.273 

 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: -0.96 (expkow database)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.115E+009  hours   (1.714E+008 days)
    Half-Life from Model Lake : 4.489E+010  hours   (1.87E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.25e-006       6.82         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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