ChemSpider 2D Image | 4-(Dimethylamino)-3-hydroxybutanoic acid | C6H13NO3

4-(Dimethylamino)-3-hydroxybutanoic acid

  • Molecular FormulaC6H13NO3
  • Average mass147.172 Da
  • Monoisotopic mass147.089539 Da
  • ChemSpider ID206935

More details:

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

3688-46-8 [RN]
4-(Dimethylamino)-3-hydroxybutanoic acid [ACD/IUPAC Name]
4-(Dimethylamino)-3-hydroxybutansäure [German] [ACD/IUPAC Name]
Acide 4-(diméthylamino)-3-hydroxybutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-(dimethylamino)-3-hydroxy- [ACD/Index Name]
2921-13-3 [RN]
4-(Dimethylamino)-3-hydroxybutyric acid
41616-21-1 [RN]
542-06-3 [RN]
6/3/542
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC40237 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 292.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.7±6.0 kJ/mol
Flash Point: 130.4±24.6 °C
Index of Refraction: 1.487
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -3.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 127.3±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) =  -4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  1e+006
       log Kow used: -4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.75E-014  atm-m3/mole
   Group Method:   4.06E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.900E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.46  (KowWin est)
  Log Kaw used:  -12.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7036
   Biowin2 (Non-Linear Model)     :   0.6123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1437  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5807
   Biowin6 (MITI Non-Linear Model):   0.5924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1922
 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):  0.000285 Pa (2.14E-006 mm Hg)
  Log Koa (Koawin est  ): 7.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  1.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.275 
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  0.00095 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0078 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.749E+011  hours   (7.29E+009 days)
    Half-Life from Model Lake : 1.909E+012  hours   (7.952E+010 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       1.5e-007        2.82         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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