ChemSpider 2D Image | O-METHYL-D-PROLINOL | C6H13NO

O-METHYL-D-PROLINOL

  • Molecular FormulaC6H13NO
  • Average mass115.174 Da
  • Monoisotopic mass115.099716 Da
  • ChemSpider ID584317
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-(-)-2-(Methoxymethyl)pyrrolidine
(2R)-2-(Methoxymethyl)pyrrolidin [German] [ACD/IUPAC Name]
(2R)-2-(Methoxymethyl)pyrrolidine [ACD/IUPAC Name]
(2R)-2-(Méthoxyméthyl)pyrrolidine [French] [ACD/IUPAC Name]
(R)-(-)-2-(Methoxymethyl)pyrrolidine
84025-81-0 [RN]
O-METHYL-D-PROLINOL
Pyrrolidine, 2-(methoxymethyl)-, (2R)- [ACD/Index Name]
T5MTJ B1O1 &&(R)-(-)- Form [WLN]
(2R)-2-(Methoxymethyl)-pyrrolidine
More...

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

MFCD00066219 [DBID]
65089_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 141.9±13.0 °C at 760 mmHg
Vapour Pressure: 5.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 46.3±9.3 °C
Index of Refraction: 1.424
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -2.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 21 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 128.7±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.353e+005
       log Kow used: 0.35 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.691E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -5.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4992
   Biowin2 (Non-Linear Model)     :   0.2796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9604  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5257
   Biowin6 (MITI Non-Linear Model):   0.4596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3820
 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):  244 Pa (1.83 mm Hg)
  Log Koa (Koawin est  ): 5.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-008 
       Octanol/air (Koa) model:  6.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-007 
       Mackay model           :  9.84E-007 
       Octanol/air (Koa) model:  5.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.1932 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.9
      Log Koc:  1.201 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3127  hours   (130.3 days)
    Half-Life from Model Lake : 3.421E+004  hours   (1425 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.274           1.99         1000       
   Water     46.8            360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 349 hr




                    

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