ChemSpider 2D Image | Pivagabine | C9H17NO3

Pivagabine

  • Molecular FormulaC9H17NO3
  • Average mass187.236 Da
  • Monoisotopic mass187.120850 Da
  • ChemSpider ID62118

More details:






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

274-038-3 [EINECS]
4-((2,2-Dimethyl-1-oxopropyl)amino)butanoic Acid
4-[(2,2-Dimethylpropanoyl)amino]butanoic acid [ACD/IUPAC Name]
4-[(2,2-Dimethylpropanoyl)amino]butansäure [German] [ACD/IUPAC Name]
4-Pivalamidobutanoic acid
4-Pivalamidobutyric acid
69542-93-4 [RN]
Acide 4-[(2,2-diméthylpropanoyl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2,2-dimethyl-1-oxopropyl)amino]- [ACD/Index Name]
N-Pivaloyl-4-aminobutyric acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 397.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.0±6.0 kJ/mol
Flash Point: 193.9±23.2 °C
Index of Refraction: 1.462
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.49
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 177.7±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-006  (Modified Grain method)
    Subcooled liquid VP: 6.75E-005 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):  8601
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.775e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -10.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7573
   Biowin2 (Non-Linear Model)     :   0.8766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8837  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0152  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6800
   Biowin6 (MITI Non-Linear Model):   0.7082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0400
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.009 Pa (6.75E-005 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000333 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5960 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.98
      Log Koc:  1.041 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+009  hours   (4.433E+007 days)
    Half-Life from Model Lake : 1.161E+010  hours   (4.836E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.72e-005       17.6         1000       
   Water     35.3            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr




                    

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