ChemSpider 2D Image | 1-(Allyloxy)-2,4-dinitrobenzene | C9H8N2O5

1-(Allyloxy)-2,4-dinitrobenzene

  • Molecular FormulaC9H8N2O5
  • Average mass224.170 Da
  • Monoisotopic mass224.043320 Da
  • ChemSpider ID279766

More details:

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

1-(Allyloxy)-2,4-dinitrobenzene [ACD/IUPAC Name]
1-(Allyloxy)-2,4-dinitrobenzène [French] [ACD/IUPAC Name]
1-(Allyloxy)-2,4-dinitrobenzol [German] [ACD/IUPAC Name]
Benzene, 2,4-dinitro-1-(2-propen-1-yloxy)- [ACD/Index Name]
10242-18-9 [RN]
2,4-Dinitro-1-[(prop-2-en-1-yl)oxy]benzene
allyl 2,4-dinitrophenyl ether
benzene, 2,4-dinitro-1-(2-propenyloxy)-
BENZENE,2,4-DINITRO-1-(2-PROPEN-1-YLOXY)-

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

NSC243661 [DBID]
ZINC01764625 [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: 381.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 184.5±25.7 °C
Index of Refraction: 1.580
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.49
ACD/KOC (pH 5.5): 474.71
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.49
ACD/KOC (pH 7.4): 474.71
Polar Surface Area: 101 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 165.2±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000185 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):  87.61
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.516 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitrobenzenes
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-009  atm-m3/mole
   Group Method:   4.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.619E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -6.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1627
   Biowin2 (Non-Linear Model)     :   0.0500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0421
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1051
 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):  0.0247 Pa (0.000185 mm Hg)
  Log Koa (Koawin est  ): 9.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00437 
       Mackay model           :  0.00964 
       Octanol/air (Koa) model:  0.026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3333 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.970 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  543.9
      Log Koc:  2.736 

 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 = 1.267 (BCF = 18.51)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2114  hours   (88.08 days)
    Half-Life from Model Lake : 2.319E+004  hours   (966.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.261           5.9          1000       
   Water     22.2            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.203           8.1e+003     0          
     Persistence Time: 976 hr

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