ChemSpider 2D Image | (3S,4S)-1-Benzyl-3,4-pyrrolidinediol | C11H15NO2

(3S,4S)-1-Benzyl-3,4-pyrrolidinediol

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID2015815
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,4S)-(+)-1-Benzyl-3,4-pyrrolidinediol
(3S,4S)-1-Benzyl-3,4-pyrrolidindiol [German] [ACD/IUPAC Name]
(3S,4S)-1-Benzyl-3,4-pyrrolidinediol [ACD/IUPAC Name]
(3S,4S)-1-Benzyl-3,4-pyrrolidinediol [French] [ACD/IUPAC Name]
(3S,4S)-1-Benzylpyrrolidine-3,4-diol
3,4-Pyrrolidinediol, 1-(phenylmethyl)-, (3S,4S)- [ACD/Index Name]
(3R,4R)-REL-1-(PHENYLMETHYL)-3,4-PYRROLIDINEDIOL
(3S,4S)-(-)-1-Benzyl-3,4-pyrrolidindiol
(3S,4S)-(-)-1-Benzyl-3,4-pyrrolidinediol
(3S,4S)-(+)-1-Benzyl-3,4-pyrrolidindiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

52057_FLUKA [DBID]
e2 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 356.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 195.1±18.2 °C
Index of Refraction: 1.634
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.59
Polar Surface Area: 44 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 152.1±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-007  (Modified Grain method)
    Subcooled liquid VP: 5.68E-006 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):  5.363e+005
       log Kow used: -0.05 (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 :   3.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.485E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -9.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8958
   Biowin2 (Non-Linear Model)     :   0.8886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8593  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4244
   Biowin6 (MITI Non-Linear Model):   0.2325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4007
 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):  0.000757 Pa (5.68E-006 mm Hg)
  Log Koa (Koawin est  ): 9.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00396 
       Octanol/air (Koa) model:  0.00175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6357 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.183 (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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.66E+008  hours   (1.108E+007 days)
    Half-Life from Model Lake : 2.902E+009  hours   (1.209E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       8.28e-005       2.41         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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