ChemSpider 2D Image | MFCD18432360 | C6H12N2O6

MFCD18432360

  • Molecular FormulaC6H12N2O6
  • Average mass208.169 Da
  • Monoisotopic mass208.069534 Da
  • ChemSpider ID205750

More details:

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

1,2-Hexanediol, 5,5-dinitro- [ACD/Index Name]
5,5-Dinitro-1,2-hexandiol [German] [ACD/IUPAC Name]
5,5-Dinitro-1,2-hexanediol [ACD/IUPAC Name]
5,5-Dinitro-1,2-hexanediol [French] [ACD/IUPAC Name]
MFCD18432360
1-ETHYL-4-[(1E,3E)-3-(1-ETHYLQUINOLIN-4(1H)-YLIDENE)PROP-1-EN-1-YL]QUINOLINIUM
5,5-dinitrohexane-1,2-diol
5029-29-8 [RN]
5450-73-7 [RN]

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

NSC37533 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 352.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.1±6.0 kJ/mol
Flash Point: 155.1±16.3 °C
Index of Refraction: 1.516
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.77
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.77
Polar Surface Area: 132 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 148.6±3.0 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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-007  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  3.95e+004
       log Kow used: -0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7238e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.593E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -11.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7820
   Biowin2 (Non-Linear Model)     :   0.6376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8470  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5807
   Biowin6 (MITI Non-Linear Model):   0.5328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5999
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000385 Pa (2.89E-006 mm Hg)
  Log Koa (Koawin est  ): 10.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00779 
       Octanol/air (Koa) model:  0.016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  0.562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4264 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (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: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.351E+009  hours   (2.646E+008 days)
    Half-Life from Model Lake : 6.929E+010  hours   (2.887E+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       4.1e-006        15.6         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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