ChemSpider 2D Image | 1,2-Dibutoxy-4,5-dinitrobenzene | C14H20N2O6

1,2-Dibutoxy-4,5-dinitrobenzene

  • Molecular FormulaC14H20N2O6
  • Average mass312.318 Da
  • Monoisotopic mass312.132141 Da
  • ChemSpider ID2052336

More details:

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

1,2-Dibutoxy-4,5-dinitrobenzene [ACD/IUPAC Name]
1,2-Dibutoxy-4,5-dinitrobenzène [French] [ACD/IUPAC Name]
1,2-Dibutoxy-4,5-dinitrobenzol [German] [ACD/IUPAC Name]
Benzene, 1,2-dibutoxy-4,5-dinitro- [ACD/Index Name]
1,2-Dibutoxy-4,5-dinitro-benzene
20367-37-7 [RN]
MFCD02997639 [MDL number]
VS-09448

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

ZINC03882231 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 463.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 190.9±29.3 °C
    Index of Refraction: 1.531
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1261.22
    ACD/KOC (pH 5.5): 5769.59
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1261.22
    ACD/KOC (pH 7.4): 5769.59
    Polar Surface Area: 110 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 260.2±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-007  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  1.054
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-009  atm-m3/mole
   Group Method:   1.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.966E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -7.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4695
   Biowin2 (Non-Linear Model)     :   0.8507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1120
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0655
 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):  0.000483 Pa (3.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00622 
       Octanol/air (Koa) model:  0.0619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  0.832 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8927 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4574
      Log Koc:  3.660 

 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 = 2.549 (BCF = 354.3)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      586.4  hours   (24.43 days)
    Half-Life from Model Lake :       6545  hours   (272.7 days)

 Removal In Wastewater Treatment:
    Total removal:              41.03  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.57  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.331           10.3         1000       
   Water     15.5            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  6.12            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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