ChemSpider 2D Image | 1,4:3,6-Dianhydro-2,5-dideoxy-2-[(1H-indol-3-ylmethyl)ammonio]-5-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-L-iditol | C19H22N5O4

1,4:3,6-Dianhydro-2,5-dideoxy-2-[(1H-indol-3-ylmethyl)ammonio]-5-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-L-iditol

  • Molecular FormulaC19H22N5O4
  • Average mass384.409 Da
  • Monoisotopic mass384.166626 Da
  • ChemSpider ID10087609

  • Charge - Charge

    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-2,5-dideoxy-2-[(1H-indol-3-ylmethyl)ammonio]-5-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-L-iditol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2,5-didesoxy-2-[(1H-indol-3-ylmethyl)ammonio]-5-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-L-iditol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2,5-didésoxy-2-[(1H-indol-3-ylméthyl)ammonio]-5-[4-(méthoxycarbonyl)-1H-1,2,3-triazol-1-yl]-L-iditol [French] [ACD/IUPAC Name]
L-Iditol, 1,4:3,6-dianhydro-2,5-dideoxy-2-[(1H-indol-3-ylmethyl)ammonio]-5-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]- [ACD/Index Name]

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

ZINC05438239 [DBID]

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

Density:
Boiling Point: 642.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.5±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.36
Polar Surface Area: 108 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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-011  (Modified Grain method)
    Subcooled liquid VP: 3.3E-009 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):  1.518e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2757e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.979E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -18.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1983
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0347
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0710
 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):  4.4E-007 Pa (3.3E-009 mm Hg)
  Log Koa (Koawin est  ): 19.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82 
       Octanol/air (Koa) model:  3.82E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.6270 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.964 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6983
      Log Koc:  3.844 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.359E+017  hours   (9.829E+015 days)
    Half-Life from Model Lake : 2.573E+018  hours   (1.072E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.71e-011       0.732        1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

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