ChemSpider 2D Image | (1R,4S,5S,6S)-4-(Methionylamino)-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide | C12H18N2O7S2

(1R,4S,5S,6S)-4-(Methionylamino)-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide

  • Molecular FormulaC12H18N2O7S2
  • Average mass366.410 Da
  • Monoisotopic mass366.055542 Da
  • ChemSpider ID8219987

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,4S,5S,6S)-4-(Methionylamino)-2-thiabicyclo[3.1.0]hexan-4,6-dicarbonsäure-2,2-dioxid [German] [ACD/IUPAC Name]
(1R,4S,5S,6S)-4-(Methionylamino)-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide [ACD/IUPAC Name]
2-Thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid, 4-[[2-amino-4-(methylthio)-1-oxobutyl]amino]-, 2,2-dioxide, (1R,4S,5S,6S)- [ACD/Index Name]
Acide (1R,4S,5S,6S) 2,2-dioxyde de 4-(méthionylamino)-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 773.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 122.5±6.0 kJ/mol
Flash Point: 421.7±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 81.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.82
ACD/LogD (pH 5.5): -5.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 86.3±5.0 dyne/cm
Molar Volume: 222.9±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) =  -3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-015  (Modified Grain method)
    Subcooled liquid VP: 5.72E-012 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):  2.139e+005
       log Kow used: -3.45 (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 :   4.03E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.869E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.45  (KowWin est)
  Log Kaw used:  -23.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8985
   Biowin2 (Non-Linear Model)     :   0.7631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8768  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2897
 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):  7.63E-010 Pa (5.72E-012 mm Hg)
  Log Koa (Koawin est  ): 20.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+003 
       Octanol/air (Koa) model:  5.28E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5039 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  278.1
      Log Koc:  2.444 

 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: -3.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.781E+022  hours   (1.159E+021 days)
    Half-Life from Model Lake : 3.034E+023  hours   (1.264E+022 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       4.01e-013       3.86         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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