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Search term: NNVNWRRUICNGNV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1,4:3,6-Dianhydro-2,5-dideoxy-2-{[(4-methoxyphenyl)carbamoyl]amino}-5-(5-phenoxy-1H-tetrazol-1-yl)-L-iditol | C21H22N6O5

1,4:3,6-Dianhydro-2,5-dideoxy-2-{[(4-methoxyphenyl)carbamoyl]amino}-5-(5-phenoxy-1H-tetrazol-1-yl)-L-iditol

  • Molecular FormulaC21H22N6O5
  • Average mass438.437 Da
  • Monoisotopic mass438.165161 Da
  • ChemSpider ID10060513

  • 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-{[(4-methoxyphenyl)carbamoyl]amino}-5-(5-phenoxy-1H-tetrazol-1-yl)-L-iditol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2,5-didesoxy-2-{[(4-methoxyphenyl)carbamoyl]amino}-5-(5-phenoxy-1H-tetrazol-1-yl)-L-iditol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2,5-didésoxy-2-{[(4-méthoxyphényl)carbamoyl]amino}-5-(5-phénoxy-1H-tétrazol-1-yl)-L-iditol [French] [ACD/IUPAC Name]
L-Iditol, 1,4:3,6-dianhydro-2,5-dideoxy-2-[[[(4-methoxyphenyl)amino]carbonyl]amino]-5-(5-phenoxy-1H-tetrazol-1-yl)- [ACD/Index Name]

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

ZINC04259711 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.717
Molar Refractivity: 112.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.61
ACD/KOC (pH 5.5): 188.75
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.61
ACD/KOC (pH 7.4): 188.66
Polar Surface Area: 122 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 62.2±7.0 dyne/cm
Molar Volume: 284.5±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-013  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  59.39
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3901.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -19.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2360
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1187  (months      )
   Biowin4 (Primary Survey Model) :   3.3548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0352
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1249
 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):  7.83E-009 Pa (5.87E-011 mm Hg)
  Log Koa (Koawin est  ): 21.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  383 
       Octanol/air (Koa) model:  3.96E+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 =  94.7984 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2174
      Log Koc:  3.337 

 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 = 0.627 (BCF = 4.241)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+018  hours   (6.425E+016 days)
    Half-Life from Model Lake : 1.682E+019  hours   (7.009E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.79e-010       2.71         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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