ChemSpider 2D Image | 6-{[6-(Nitrooxy)hexahydrofuro[3,2-b]furan-3-yl]disulfanyl}hexahydrofuro[3,2-b]furan-3-yl acetate | C14H19NO9S2

6-{[6-(Nitrooxy)hexahydrofuro[3,2-b]furan-3-yl]disulfanyl}hexahydrofuro[3,2-b]furan-3-yl acetate

  • Molecular FormulaC14H19NO9S2
  • Average mass409.432 Da
  • Monoisotopic mass409.050110 Da
  • ChemSpider ID9559204

More details:

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

6-{[6-(Nitrooxy)hexahydrofuro[3,2-b]furan-3-yl]disulfanyl}hexahydrofuro[3,2-b]furan-3-yl acetate [ACD/IUPAC Name]
6-{[6-(Nitrooxy)hexahydrofuro[3,2-b]furan-3-yl]disulfanyl}hexahydrofuro[3,2-b]furan-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 6-{[6-(nitrooxy)hexahydrofuro[3,2-b]furan-3-yl]disulfanyl}hexahydrofuro[3,2-b]furan-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 560.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.8±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 91.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.80
ACD/KOC (pH 5.5): 503.55
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.80
ACD/KOC (pH 7.4): 503.55
Polar Surface Area: 169 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 262.9±5.0 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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-007 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):  2674
       log Kow used: 0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.447E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -15.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6626
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0226
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2651
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 15.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  1.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.3815 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.042 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.873 (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 :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.118E+014  hours   (1.299E+013 days)
    Half-Life from Model Lake : 3.401E+015  hours   (1.417E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.09e-010       0.735        1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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