ChemSpider 2D Image | (2R,3R,4R,5R)-2-(4-Methoxyphenyl)-1,5-dimethyl-3,4-pyrrolidinediol | C13H19NO3

(2R,3R,4R,5R)-2-(4-Methoxyphenyl)-1,5-dimethyl-3,4-pyrrolidinediol

  • Molecular FormulaC13H19NO3
  • Average mass237.295 Da
  • Monoisotopic mass237.136490 Da
  • ChemSpider ID9065209

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2R,3R,4R,5R)-2-(4-Methoxyphenyl)-1,5-dimethyl-3,4-pyrrolidindiol [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-2-(4-Methoxyphenyl)-1,5-dimethyl-3,4-pyrrolidinediol [ACD/IUPAC Name]
(2R,3R,4R,5R)-2-(4-Méthoxyphényl)-1,5-diméthyl-3,4-pyrrolidinediol [French] [ACD/IUPAC Name]
3,4-Pyrrolidinediol, 2-(4-methoxyphenyl)-1,5-dimethyl-, (2R,3R,4R,5R)- [ACD/Index Name]
()-codonopsinine
(2R,3R,4R,5R)-2-(4-Methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
32490-07-6 [RN]
CTK1B9185
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4528898/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 383.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 186.0±22.1 °C
Index of Refraction: 1.565
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.45
Polar Surface Area: 53 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 201.9±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-008  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  1.364e+005
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0763e+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 :   2.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -11.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8787
   Biowin2 (Non-Linear Model)     :   0.8699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5005
   Biowin6 (MITI Non-Linear Model):   0.1946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2642
 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):  0.000105 Pa (7.91E-007 mm Hg)
  Log Koa (Koawin est  ): 11.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0284 
       Octanol/air (Koa) model:  0.0583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.507 
       Mackay model           :  0.695 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.9733 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.601 (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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.742E+009  hours   (1.559E+008 days)
    Half-Life from Model Lake : 4.083E+010  hours   (1.701E+009 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       7.18e-006       1.89         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

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