ChemSpider 2D Image | (2R,3R,4S)-2-(Hydroxymethyl)-3,4-dihydro-2H-pyrrole-3,4-diol | C5H9NO3

(2R,3R,4S)-2-(Hydroxymethyl)-3,4-dihydro-2H-pyrrole-3,4-diol

  • Molecular FormulaC5H9NO3
  • Average mass131.130 Da
  • Monoisotopic mass131.058243 Da
  • ChemSpider ID108906
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2R,3R,4S)-2-(Hydroxymethyl)-3,4-dihydro-2H-pyrrol-3,4-diol [German] [ACD/IUPAC Name]
(2R,3R,4S)-2-(Hydroxymethyl)-3,4-dihydro-2H-pyrrole-3,4-diol [ACD/IUPAC Name]
(2R,3R,4S)-2-(Hydroxyméthyl)-3,4-dihydro-2H-pyrrole-3,4-diol [French] [ACD/IUPAC Name]
2H-Pyrrole-3,4-diol, 3,4-dihydro-2-(hydroxymethyl)-, (2R,3R,4S)- [ACD/Index Name]
(2R-(2-α,3-β,4-α))-3,4-Dihydro-2-(hydroxymethyl)-2H-pyrrole-3,4-diol
108692-47-3 [RN]
136615-83-3 [RN]
2H-Pyrrole, 3,4-diol, 3,4-dihydro-2-(hydroxymethyl)-, (3R-(3α,4β,5α))-
2H-Pyrrole-3,4-diol, 3,4-dihydro-2-(hydroxymethyl)-, (2R-(2-α,3-β,4-α))-
3,4-Dihydro-2-(hydroxymethyl)-,[2R-(2α,3β,4α)]-2H-pyrrole-3,4-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000842 [DBID]
AIDS-000842 [DBID]
FR 900483 [DBID]
WF 4490 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 340.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 211.0±17.1 °C
Index of Refraction: 1.627
Molar Refractivity: 28.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.78
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.39
Polar Surface Area: 73 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 64.9±7.0 dyne/cm
Molar Volume: 80.8±7.0 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) =  -1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-005  (Modified Grain method)
    Subcooled liquid VP: 5.79E-005 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: -1.65 (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 :   2.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.65  (KowWin est)
  Log Kaw used:  -7.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1613
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3893  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0469  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9046
   Biowin6 (MITI Non-Linear Model):   0.8408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4182
 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):  0.00772 Pa (5.79E-005 mm Hg)
  Log Koa (Koawin est  ): 6.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000389 
       Octanol/air (Koa) model:  5.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  4.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9954 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+006  hours   (1.14E+005 days)
    Half-Life from Model Lake : 2.985E+007  hours   (1.244E+006 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       0.00873         12.2         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr




                    

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