ChemSpider 2D Image | 5-[(2R,3R,4S)-3,4-Diammoniotetrahydro-2-thiophenyl]pentanoate | C9H19N2O2S

5-[(2R,3R,4S)-3,4-Diammoniotetrahydro-2-thiophenyl]pentanoate

  • Molecular FormulaC9H19N2O2S
  • Average mass219.324 Da
  • Monoisotopic mass219.116180 Da
  • ChemSpider ID5379117
  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

3,4-Thiophenediaminium, 2-(4-carboxybutyl)tetrahydro-, inner salt, (2R,3R,4S)- [ACD/Index Name]
5-[(2R,3R,4S)-3,4-Diammoniotetrahydro-2-thiophenyl]pentanoat [German] [ACD/IUPAC Name]
5-[(2R,3R,4S)-3,4-Diammoniotetrahydro-2-thiophenyl]pentanoate [ACD/IUPAC Name]
5-[(2R,3R,4S)-3,4-Diammoniotétrahydro-2-thiophényl]pentanoate [French] [ACD/IUPAC Name]

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

ZINC02522644 [DBID]

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

Density:
Boiling Point: 409.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±6.0 kJ/mol
Flash Point: 201.6±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -2.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-010  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  2.192e+005
       log Kow used: -3.35 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.457E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.35  (KowWin est)
  Log Kaw used:  -14.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0240
   Biowin2 (Non-Linear Model)     :   0.9411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1302  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0049  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5651
   Biowin6 (MITI Non-Linear Model):   0.1618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4797
 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):  8.64E-005 Pa (6.48E-007 mm Hg)
  Log Koa (Koawin est  ): 10.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.556 
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  0.59 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6459 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.646 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.4
      Log Koc:  2.138 

 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: -3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.806E+012  hours   (2.419E+011 days)
    Half-Life from Model Lake : 6.334E+013  hours   (2.639E+012 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       1.44e-008       2.45         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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