ChemSpider 2D Image | HYGROLINE | C8H17NO

HYGROLINE

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID237999

More details:

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

1-(1-Methyl-2-pyrrolidinyl)-2-propanol [ACD/IUPAC Name]
1-(1-Methyl-2-pyrrolidinyl)-2-propanol [German] [ACD/IUPAC Name]
1-(1-Méthyl-2-pyrrolidinyl)-2-propanol [French] [ACD/IUPAC Name]
2-Pyrrolidineethanol, α,1-dimethyl- [ACD/Index Name]
HYGROLINE
N-Methyl-2-(2-hydroxypropyl)pyrrolidine
(-)-Hygroline
1-(1-Methylpyrrolidin-2-yl)propan-2-ol
116836-26-1 [RN]
1617-83-0 [RN]
More...

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

C10152 [DBID]
NSC113095 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1088 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 70 C; End T: 300 C; CAS no: 152517834; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Jenett-Siems, K.; Weigl, R.; Bohm, A.; Mann, P.; Tofern-Reblin, B.; Ott, S.C.; Ghomian, A.; Kaloga, M.; Siems, K.; Witte, L.; Hilker, M.; Muller, F.; Eich, E., Chemotaxonomy of the pantropical genus Merremia (Convolvulaceae) based on the distribution of tropane alkaloids, Phytochemistry, 66, 2005, 1448-1464.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 200.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.8±6.0 kJ/mol
Flash Point: 71.8±18.5 °C
Index of Refraction: 1.468
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 23 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 151.7±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0348  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.819e+005
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.517e+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 :   2.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.606E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -7.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6328
   Biowin2 (Non-Linear Model)     :   0.4675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4335
   Biowin6 (MITI Non-Linear Model):   0.3785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7256
 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):  4.21 Pa (0.0316 mm Hg)
  Log Koa (Koawin est  ): 7.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-007 
       Octanol/air (Koa) model:  1.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.57E-005 
       Mackay model           :  5.7E-005 
       Octanol/air (Koa) model:  0.00116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4526 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.98
      Log Koc:  1.230 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.884E+005  hours   (1.201E+004 days)
    Half-Life from Model Lake : 3.146E+006  hours   (1.311E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0473          2.48         1000       
   Water     37.4            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 546 hr

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