ChemSpider 2D Image | (1R,2S,3R,4S,5S)-4-Azido-3-[(2,4-dinitrophenyl)sulfanyl]-2-[(4-methoxybenzyl)oxy]-6,8-dioxabicyclo[3.2.1]octane | C20H19N5O8S

(1R,2S,3R,4S,5S)-4-Azido-3-[(2,4-dinitrophenyl)sulfanyl]-2-[(4-methoxybenzyl)oxy]-6,8-dioxabicyclo[3.2.1]octane

  • Molecular FormulaC20H19N5O8S
  • Average mass489.459 Da
  • Monoisotopic mass489.095428 Da
  • ChemSpider ID10146924

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,3R,4S,5S)-4-Azido-3-[(2,4-dinitrophenyl)sulfanyl]-2-[(4-methoxybenzyl)oxy]-6,8-dioxabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
(1R,2S,3R,4S,5S)-4-Azido-3-[(2,4-dinitrophenyl)sulfanyl]-2-[(4-methoxybenzyl)oxy]-6,8-dioxabicyclo[3.2.1]octane [ACD/IUPAC Name]
(1R,2S,3R,4S,5S)-4-Azido-3-[(2,4-dinitrophényl)sulfanyl]-2-[(4-méthoxybenzyl)oxy]-6,8-dioxabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 747.57
ACD/KOC (pH 5.5): 3967.92
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 747.57
ACD/KOC (pH 7.4): 3967.92
Polar Surface Area: 166 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) =  -3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-019  (Modified Grain method)
    Subcooled liquid VP: 1.92E-015 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):  1.589e+005
       log Kow used: -3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18256 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitrobenzenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.64  (KowWin est)
  Log Kaw used:  -24.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0062
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6920  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8476
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3012
 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):  2.56E-013 Pa (1.92E-015 mm Hg)
  Log Koa (Koawin est  ): 20.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+007 
       Octanol/air (Koa) model:  2.44E+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 =  98.1867 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.307 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    :  39.04
      Log Koc:  1.592 

 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: -3.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.299E+023  hours   (9.579E+021 days)
    Half-Life from Model Lake : 2.508E+024  hours   (1.045E+023 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       6.97e-011       2.61         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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