ChemSpider 2D Image | (7R)-7-(6,7-Dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid | C15H13N3O4S2

(7R)-7-(6,7-Dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

  • Molecular FormulaC15H13N3O4S2
  • Average mass363.411 Da
  • Monoisotopic mass363.034760 Da
  • ChemSpider ID394935

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(7R)-7-(6,7-Dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepin-3,6-dicarbonsäure [German] [ACD/IUPAC Name]
(7R)-7-(6,7-Dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid [ACD/IUPAC Name]
1,4-Thiazepine-3,6-dicarboxylic acid, 7-(6,7-dihydro-5H-cyclopent[d]imidazo[2,1-b]thiazol-2-yl)-2,7-dihydro-, (7R)- [ACD/Index Name]
Acide (7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazépine-3,6-dicarboxylique [French] [ACD/IUPAC Name]
(7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid
WY2

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.876
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 89.2±7.0 dyne/cm
Molar Volume: 198.4±7.0 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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-014  (Modified Grain method)
    Subcooled liquid VP: 3.12E-011 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):  20.36
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -18.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8293
   Biowin2 (Non-Linear Model)     :   0.5717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0740
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5902
 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):  4.16E-009 Pa (3.12E-011 mm Hg)
  Log Koa (Koawin est  ): 21.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  721 
       Octanol/air (Koa) model:  2E+009 
   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 =  83.2628 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.107E+004
      Log Koc:  4.044 

 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: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.955E+017  hours   (8.145E+015 days)
    Half-Life from Model Lake : 2.132E+018  hours   (8.885E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       5.23e-009       2.73         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.469           3.24e+003    0          
     Persistence Time: 781 hr

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