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Search term: MF = 'C_{12}H_{14}N_{2}O_{7}'
ChemSpider 2D Image | 4-[(2,4-Dinitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane | C12H14N2O7

4-[(2,4-Dinitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane

  • Molecular FormulaC12H14N2O7
  • Average mass298.249 Da
  • Monoisotopic mass298.080109 Da
  • ChemSpider ID9284422

More details:

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

1,3-Dioxolane, 4-[(2,4-dinitrophenoxy)methyl]-2,2-dimethyl- [ACD/Index Name]
4-[(2,4-Dinitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolan [German] [ACD/IUPAC Name]
4-[(2,4-Dinitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane [ACD/IUPAC Name]
4-[(2,4-Dinitrophénoxy)méthyl]-2,2-diméthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
40742-20-9 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 442.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 195.5±27.9 °C
Index of Refraction: 1.546
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.31
ACD/KOC (pH 5.5): 245.35
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.31
ACD/KOC (pH 7.4): 245.35
Polar Surface Area: 119 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 222.4±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-007  (Modified Grain method)
    Subcooled liquid VP: 6.79E-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):  33.16
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.397E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -9.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7513
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9133  (months      )
   Biowin4 (Primary Survey Model) :   3.1049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1775
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7628
 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):  0.000905 Pa (6.79E-006 mm Hg)
  Log Koa (Koawin est  ): 12.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00331 
       Octanol/air (Koa) model:  0.619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2390 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.54
      Log Koc:  1.390 

 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 = 1.273 (BCF = 18.77)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.873E+008  hours   (1.197E+007 days)
    Half-Life from Model Lake : 3.134E+009  hours   (1.306E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       2.28e-005       10.6         1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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