ChemSpider 2D Image | 1,4:3,6-Dianhydro-2-({[(carboxymethyl)sulfanyl]acetyl}amino)-2,5-dideoxy-5-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-L-iditol | C14H18N4O7S

1,4:3,6-Dianhydro-2-({[(carboxymethyl)sulfanyl]acetyl}amino)-2,5-dideoxy-5-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-L-iditol

  • Molecular FormulaC14H18N4O7S
  • Average mass386.380 Da
  • Monoisotopic mass386.089630 Da
  • ChemSpider ID10061046

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4:3,6-Dianhydro-2-({[(carboxymethyl)sulfanyl]acetyl}amino)-2,5-dideoxy-5-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-L-iditol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2-({[(carboxymethyl)sulfanyl]acetyl}amino)-2,5-didesoxy-5-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-L-iditol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2-({2-[(carboxyméthyl)sulfanyl]acétyl}amino)-2,5-didésoxy-5-[4-(méthoxycarbonyl)-1H-1,2,3-triazol-1-yl]-L-iditol [French] [ACD/IUPAC Name]
L-Iditol, 1,4:3,6-dianhydro-2-[[2-[(carboxymethyl)thio]acetyl]amino]-2,5-dideoxy-5-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]- [ACD/Index Name]

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: 1.731
Molar Refractivity: 87.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 75.0±7.0 dyne/cm
Molar Volume: 219.6±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) =  -2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-013  (Modified Grain method)
    Subcooled liquid VP: 2.09E-010 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):  4.572e+004
       log Kow used: -2.81 (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:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.028E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.81  (KowWin est)
  Log Kaw used:  -23.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3259
   Biowin2 (Non-Linear Model)     :   0.1275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7786  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4138
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0929
 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):  2.79E-008 Pa (2.09E-010 mm Hg)
  Log Koa (Koawin est  ): 20.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  2.17E+008 
   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 =  69.7941 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.839 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+022  hours   (1.118E+021 days)
    Half-Life from Model Lake : 2.927E+023  hours   (1.219E+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       7.3e-015        3.68         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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