ChemSpider 2D Image | (1S)-1-Hydroperoxy-5-nitro-2,4-cyclohexadiene-1,2-diol | C6H7NO6

(1S)-1-Hydroperoxy-5-nitro-2,4-cyclohexadiene-1,2-diol

  • Molecular FormulaC6H7NO6
  • Average mass189.123 Da
  • Monoisotopic mass189.027344 Da
  • ChemSpider ID17218346

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1-Hydroperoxy-5-nitro-2,4-cyclohexadien-1,2-diol [German] [ACD/IUPAC Name]
(1S)-1-Hydroperoxy-5-nitro-2,4-cyclohexadiene-1,2-diol [ACD/IUPAC Name]
(1S)-1-Hydroperoxy-5-nitro-2,4-cyclohexadiène-1,2-diol [French] [ACD/IUPAC Name]
2,4-Cyclohexadiene-1,2-diol, 1-hydroperoxy-5-nitro-, (1S)- [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: 478.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.5±6.0 kJ/mol
Flash Point: 242.9±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 39.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.27
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.61
Polar Surface Area: 116 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 93.6±5.0 dyne/cm
Molar Volume: 107.7±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-006 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):  7.614e+004
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42449 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.379E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6323
   Biowin2 (Non-Linear Model)     :   0.4299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4104
   Biowin6 (MITI Non-Linear Model):   0.2249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3676
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 10.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.0123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.497 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9592 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.526500 E-17 cm3/molecule-sec
      Half-Life =     2.177 Days (at 7E11 mol/cm3)
      Half-Life =     52.239 Hrs
   Fraction sorbed to airborne particulates (phi): 0.525 (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]:
    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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.742E+009  hours   (3.226E+008 days)
    Half-Life from Model Lake : 8.446E+010  hours   (3.519E+009 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       2.73e-006       3.96         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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