ChemSpider 2D Image | hygrine | C8H15NO

hygrine

  • Molecular FormulaC8H15NO
  • Average mass141.211 Da
  • Monoisotopic mass141.115356 Da
  • ChemSpider ID389762
  • defined stereocentres - 1 of 1 defined stereocentres


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

(+)-Hygrine
(+)-N-methyl-2-acetonylpyrrolidine
(R)-(+)-hygrine
(R)-hygrine
1-[(2R)-1-Methyl-2-pyrrolidinyl]aceton [German] [ACD/IUPAC Name]
1-[(2R)-1-Methyl-2-pyrrolidinyl]acetone [ACD/IUPAC Name]
1-[(2R)-1-Méthyl-2-pyrrolidinyl]acétone [French] [ACD/IUPAC Name]
1-[(2R)-1-Methylpyrrolidin-2-yl]acetone
1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
207-822-0 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

49H1LNM62X [DBID]
C06179 [DBID]
UNII:49H1LNM62X [DBID]
UNII-49H1LNM62X [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A 1-(1-methylpyrrolidin-2-yl)acetone that has <stereo>R</stereo> configuration. It is a pyrrolidine alkaloid found in the coca plant, <ital>Erythroxylum coca</ital>. ChEBI CHEBI:46750

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

Density: 0.9±0.1 g/cm3
Boiling Point: 194.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 59.2±9.2 °C
Index of Refraction: 1.452
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 151.0±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.456  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  81 @ 14 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.071e+005
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.242e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -5.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4819
   Biowin2 (Non-Linear Model)     :   0.1581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4468
   Biowin6 (MITI Non-Linear Model):   0.3755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0844
 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):  55.5 Pa (0.416 mm Hg)
  Log Koa (Koawin est  ): 6.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-008 
       Octanol/air (Koa) model:  4.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.95E-006 
       Mackay model           :  4.33E-006 
       Octanol/air (Koa) model:  3.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.2653 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.73
      Log Koc:  1.501 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+004  hours   (1146 days)
    Half-Life from Model Lake : 3.001E+005  hours   (1.25E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.113           1.94         1000       
   Water     50.7            900          1000       
   Soil      49.1            1.8e+003     1000       
   Sediment  0.0991          8.1e+003     0          
     Persistence Time: 667 hr




                    

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