ChemSpider 2D Image | N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL | C14H20N2O3S2

N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL

  • Molecular FormulaC14H20N2O3S2
  • Average mass328.450 Da
  • Monoisotopic mass328.091522 Da
  • ChemSpider ID393126
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-[(4-Methylphenyl)sulfonyl]-N-(2-sulfanylethyl)-D-prolinamid [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]-N-(2-sulfanylethyl)-D-prolinamide [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]-N-(2-sulfanyléthyl)-D-prolinamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, N-(2-mercaptoethyl)-1-[(4-methylphenyl)sulfonyl]-, (2R)- [ACD/Index Name]
N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL
(2R)-1-(4-methylbenzenesulfonyl)-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide
(2R)-1-[(4-methylbenzene)sulfonyl]-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide
TP2

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.77
ACD/KOC (pH 5.5): 215.54
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.70
ACD/KOC (pH 7.4): 214.37
Polar Surface Area: 114 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 253.9±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  651.1
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  496.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.047E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -10.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8560
   Biowin2 (Non-Linear Model)     :   0.8338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1064
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7539
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 11.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1568 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6877
      Log Koc:  3.837 

 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 = 0.299 (BCF = 1.99)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.94E+009  hours   (8.083E+007 days)
    Half-Life from Model Lake : 2.116E+010  hours   (8.817E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000779        3.46         1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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