ChemSpider 2D Image | 8-CHLOROMETHYL-6-NITRO-4H-BENZO(1,3)DIOXINE | C9H8ClNO4

8-CHLOROMETHYL-6-NITRO-4H-BENZO(1,3)DIOXINE

  • Molecular FormulaC9H8ClNO4
  • Average mass229.617 Da
  • Monoisotopic mass229.014191 Da
  • ChemSpider ID3004234

More details:

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

4H-1,3-Benzodioxin, 8-(chloromethyl)-6-nitro- [ACD/Index Name]
8-(Chlormethyl)-6-nitro-4H-1,3-benzodioxin [German] [ACD/IUPAC Name]
8-(Chloromethyl)-6-nitro-4H-1,3-benzodioxine [ACD/IUPAC Name]
8-(Chlorométhyl)-6-nitro-4H-1,3-benzodioxine [French] [ACD/IUPAC Name]
8-CHLOROMETHYL-6-NITRO-4H-BENZO(1,3)DIOXINE
8-Chloromethyl-6-nitro-4H-benzo[1,3]dioxine
99849-17-9 [RN]
MFCD00173700 [MDL number]
8-(chloromethyl)-6-nitro-2,4-dihydro-1,3-benzodioxine
8-(chloromethyl)-6-nitro-2H,4H-benzo[e]1,3-dioxane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03886005 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 419.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 207.5±28.7 °C
    Index of Refraction: 1.591
    Molar Refractivity: 53.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.66
    ACD/KOC (pH 5.5): 282.75
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.66
    ACD/KOC (pH 7.4): 282.75
    Polar Surface Area: 64 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 157.9±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000249 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):  1300
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.647E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -5.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1679
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1343
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0542
 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):  0.0332 Pa (0.000249 mm Hg)
  Log Koa (Koawin est  ): 6.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-005 
       Octanol/air (Koa) model:  8.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00325 
       Mackay model           :  0.00718 
       Octanol/air (Koa) model:  7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.5993 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.709999 E-17 cm3/molecule-sec
      Half-Life =     0.048 Days (at 7E11 mol/cm3)
      Half-Life =      1.160 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.16
      Log Koc:  1.085 

 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 = 0.185 (BCF = 1.531)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9148  hours   (381.2 days)
    Half-Life from Model Lake : 9.992E+004  hours   (4163 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0461          0.574        1000       
   Water     47.1            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 626 hr

    Click to predict properties on the Chemicalize site


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