ChemSpider 2D Image | 5-{(2R,3R,4S)-3,4-Bis[(methoxycarbonyl)amino]tetrahydro-2-thiophenyl}pentanoic acid | C13H22N2O6S

5-{(2R,3R,4S)-3,4-Bis[(methoxycarbonyl)amino]tetrahydro-2-thiophenyl}pentanoic acid

  • Molecular FormulaC13H22N2O6S
  • Average mass334.389 Da
  • Monoisotopic mass334.119843 Da
  • ChemSpider ID10065511

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Thiophenepentanoic acid, tetrahydro-3,4-bis[(methoxycarbonyl)amino]-, (2R,3R,4S)- [ACD/Index Name]
5-{(2R,3R,4S)-3,4-Bis[(methoxycarbonyl)amino]tetrahydro-2-thiophenyl}pentanoic acid [ACD/IUPAC Name]
5-{(2R,3R,4S)-3,4-Bis[(methoxycarbonyl)amino]tetrahydro-2-thiophenyl}pentansäure [German] [ACD/IUPAC Name]
Acide 5-{(2R,3R,4S)-3,4-bis[(méthoxycarbonyl)amino]tétrahydro-2-thiophényl}pentanoïque [French] [ACD/IUPAC Name]
5-(3,4-Bis-methoxycarbonylamino-tetrahydro-thiophen-2-yl)-pentanoic acid
5-[(4S,2R,3R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid
5-{(2R,3R,4S)-3,4-bis[(methoxycarbonyl)amino]tetrahydrothiophen-2-yl}pentanoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.82
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 256.4±5.0 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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  2502
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18097 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.828E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -14.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8201
   Biowin2 (Non-Linear Model)     :   0.7155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7314  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1381  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0671
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9660
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 15.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  2.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5892 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.9
      Log Koc:  2.143 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.989E-006  L/mol-sec
  Kb Half-Life at pH 8:    3667.046  years  
  Kb Half-Life at pH 7: 3.667E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.443E+013  hours   (1.434E+012 days)
    Half-Life from Model Lake : 3.756E+014  hours   (1.565E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.04e-010       4.1          1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement