ChemSpider 2D Image | Betonicine | C7H13NO3

Betonicine

  • Molecular FormulaC7H13NO3
  • Average mass159.183 Da
  • Monoisotopic mass159.089539 Da
  • ChemSpider ID144333

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4R)-4-Hydroxy-1,1-dimethyl-2-pyrrolidiniumcarboxylat [German] [ACD/IUPAC Name]
(2S,4R)-4-Hydroxy-1,1-dimethyl-2-pyrrolidiniumcarboxylate [ACD/IUPAC Name]
(2S,4R)-4-Hydroxy-1,1-diméthyl-2-pyrrolidiniumcarboxylate [French] [ACD/IUPAC Name]
(2S,4R)-4-Hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate
(2S-trans)-2-Carboxy-4-hydroxy-1,1-dimethylpyrrolidinium Inner Salt
208-195-6 [EINECS]
515-25-3 [RN]
Betonicine
FBA654632Q
l-1-Methyl-4-hydroxypyrrolidine-2-carboxylic Acid Methylbetaine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS013405 [DBID]
AIDS-013405 [DBID]
C08269 [DBID]
NSC 655264 [DBID]
NSC655264 [DBID]
Prestwick_200 [DBID]
ZINC01634593 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -4.24
ACD/LogD (pH 5.5): -3.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-011  (Modified Grain method)
    Subcooled liquid VP: 4.45E-009 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: -5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4926e+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 :   1.76E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.67  (KowWin est)
  Log Kaw used:  -18.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9027
   Biowin2 (Non-Linear Model)     :   0.9238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3697  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1316  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6338
   Biowin6 (MITI Non-Linear Model):   0.6336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3976
 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):  5.93E-007 Pa (4.45E-009 mm Hg)
  Log Koa (Koawin est  ): 12.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06 
       Octanol/air (Koa) model:  0.729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1582 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (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: -5.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.21E+016  hours   (1.754E+015 days)
    Half-Life from Model Lake : 4.593E+017  hours   (1.914E+016 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       1.58e-010       9.12         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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