ChemSpider 2D Image | 7-(Chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine | C10H11ClO2

7-(Chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine

  • Molecular FormulaC10H11ClO2
  • Average mass198.646 Da
  • Monoisotopic mass198.044754 Da
  • ChemSpider ID2056717

More details:

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

2H-1,5-Benzodioxepin, 7-(chloromethyl)-3,4-dihydro- [ACD/Index Name]
67869-70-9 [RN]
7-(Chlormethyl)-3,4-dihydro-2H-1,5-benzodioxepin [German] [ACD/IUPAC Name]
7-(Chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine [ACD/IUPAC Name]
7-(Chlorométhyl)-3,4-dihydro-2H-1,5-benzodioxépine [French] [ACD/IUPAC Name]
7-(chloromethyl)-3,4-dihydro-2H-benzo[b][1,4]dioxepine
MFCD03011383 [MDL number]
[67869-70-9] [RN]
5-Acetamido-2-methoxybenzene-1-sulfonyl chloride
7-(chloromethyl)-2H,3H,4H-benzo[b]1,4-dioxepin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC04277276 [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: 296.4±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 123.2±13.9 °C
    Index of Refraction: 1.540
    Molar Refractivity: 51.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.01
    ACD/KOC (pH 5.5): 505.36
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.01
    ACD/KOC (pH 7.4): 505.36
    Polar Surface Area: 18 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 163.8±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00144  (Modified Grain method)
    Subcooled liquid VP: 0.00357 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):  960.9
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12364 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 :   1.37E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.917E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -2.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1531
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2523
   Biowin6 (MITI Non-Linear Model):   0.0553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2477
 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):  0.476 Pa (0.00357 mm Hg)
  Log Koa (Koawin est  ): 4.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-006 
       Octanol/air (Koa) model:  3.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000228 
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  3.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.9737 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.104000 E-17 cm3/molecule-sec
      Half-Life =     0.225 Days (at 7E11 mol/cm3)
      Half-Life =      5.389 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.05
      Log Koc:  1.280 

 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 = 0.801 (BCF = 6.33)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000137 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.462  hours
    Half-Life from Model Lake :      199.6  hours   (8.316 days)

 Removal In Wastewater Treatment:
    Total removal:               8.49  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                6.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           0.848        1000       
   Water     33.1            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 450 hr

    Click to predict properties on the Chemicalize site


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