ChemSpider 2D Image | (2S,3R,4S)-4-(1,3-Benzodioxol-5-yl)-2-pentyl-1-{2-[propyl(propylsulfonyl)amino]ethyl}-3-pyrrolidinecarboxylic acid | C25H40N2O6S

(2S,3R,4S)-4-(1,3-Benzodioxol-5-yl)-2-pentyl-1-{2-[propyl(propylsulfonyl)amino]ethyl}-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC25H40N2O6S
  • Average mass496.660 Da
  • Monoisotopic mass496.260712 Da
  • ChemSpider ID8303753

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3R,4S)-4-(1,3-Benzodioxol-5-yl)-2-pentyl-1-{2-[propyl(propylsulfonyl)amino]ethyl}-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(2S,3R,4S)-4-(1,3-Benzodioxol-5-yl)-2-pentyl-1-{2-[propyl(propylsulfonyl)amino]ethyl}-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]-, (2S,3R,4S)- [ACD/Index Name]
Acide (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-pentyl-1-{2-[propyl(propylsulfonyl)amino]éthyl}-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 630.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 335.1±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 132.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 8.39
ACD/KOC (pH 5.5): 31.11
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 7.86
ACD/KOC (pH 7.4): 29.14
Polar Surface Area: 105 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 419.4±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-017  (Modified Grain method)
    Subcooled liquid VP: 3.23E-013 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):  1.304
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Surfactants-anionic-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.987E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -12.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2078
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0754
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2053
 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):  4.31E-011 Pa (3.23E-013 mm Hg)
  Log Koa (Koawin est  ): 13.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+004 
       Octanol/air (Koa) model:  5.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 417.0902 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.464 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1913
      Log Koc:  3.282 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.747E+011  hours   (7.278E+009 days)
    Half-Life from Model Lake : 1.906E+012  hours   (7.94E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0359          0.506        1000       
   Water     49.2            900          1000       
   Soil      50.7            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 641 hr

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