ChemSpider 2D Image | (2R,3R,4R,5R)-2,5-Bis(hydroxymethyl)-1-methyl-3,4-pyrrolidinediol | C7H15NO4

(2R,3R,4R,5R)-2,5-Bis(hydroxymethyl)-1-methyl-3,4-pyrrolidinediol

  • Molecular FormulaC7H15NO4
  • Average mass177.198 Da
  • Monoisotopic mass177.100113 Da
  • ChemSpider ID398118

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4R,5R)-2,5-Bis(hydroxymethyl)-1-methyl-3,4-pyrrolidindiol [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-2,5-Bis(hydroxymethyl)-1-methyl-3,4-pyrrolidinediol [ACD/IUPAC Name]
(2R,3R,4R,5R)-2,5-Bis(hydroxyméthyl)-1-méthyl-3,4-pyrrolidinediol [French] [ACD/IUPAC Name]
(2R,3R,4R,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
2,5-Pyrrolidinedimethanol, 3,4-dihydroxy-1-methyl-, (2R,3R,4R,5R)- [ACD/Index Name]
(2R,3R,4R,5R)-2,5-Bis-hydroxymethyl-1-methyl-pyrrolidine-3,4-diol
117821-05-3 [RN]
2,5-Pyrrolidinedimethanol, 3,4-dihydroxy-1-methyl-, (2R-(2α,3β,4α,5β))-
2,5-Pyrrolidinedimethanol, 3,4-dihydroxy-1-methyl-, [2R-(2a,3b,4a,5b)]-
2,5-Pyrrolidinedimethanol,3,4-dihydroxy-1-methyl-, (2R,3R,4R,5R)-
More...

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

AIDS001115 [DBID]
AIDS-001115 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 363.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.5±6.0 kJ/mol
Flash Point: 216.6±21.8 °C
Index of Refraction: 1.561
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.61
Polar Surface Area: 84 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 130.9±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) =  -2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-008  (Modified Grain method)
    Subcooled liquid VP: 7.06E-007 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: -2.45 (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 :   8.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.45  (KowWin est)
  Log Kaw used:  -11.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0928
   Biowin2 (Non-Linear Model)     :   0.9394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1927  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8219  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8937
   Biowin6 (MITI Non-Linear Model):   0.7206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4225
 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):  9.41E-005 Pa (7.06E-007 mm Hg)
  Log Koa (Koawin est  ): 8.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.000238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.718 
       Octanol/air (Koa) model:  0.0187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9540 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.627 (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: -2.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.718E+009  hours   (3.632E+008 days)
    Half-Life from Model Lake :  9.51E+010  hours   (3.963E+009 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       4.83e-006       2.07         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement