ChemSpider 2D Image | (3-(chloromethylene)-2,3-dihydro-1-benzoxepin-7-yl)methanol | C12H11ClO2

(3-(chloromethylene)-2,3-dihydro-1-benzoxepin-7-yl)methanol

  • Molecular FormulaC12H11ClO2
  • Average mass222.667 Da
  • Monoisotopic mass222.044754 Da
  • ChemSpider ID9644935

  • Double-bond stereo - Double-bond stereo

More details:

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

(3-(chloromethylene)-2,3-dihydro-1-benzoxepin-7-yl)methanol
[(3Z)-3-(Chlormethylen)-2,3-dihydro-1-benzoxepin-7-yl]methanol [German] [ACD/IUPAC Name]
[(3Z)-3-(Chloromethylene)-2,3-dihydro-1-benzoxepin-7-yl]methanol [ACD/IUPAC Name]
[(3Z)-3-(Chlorométhylène)-2,3-dihydro-1-benzoxépin-7-yl]méthanol [French] [ACD/IUPAC Name]
1-Benzoxepin-7-methanol, 3-(chloromethylene)-2,3-dihydro-, (3Z)- [ACD/Index Name]
[(3Z)-3-(chloromethylidene)-2,3-dihydro-1-benzoxepin-7-yl]methanol
[(Z)-3-(Chloromethylene)-2,3-dihydro-1-benzoxepin-7-yl]methanol
{(Z)-3-(chloromethylene)-2,3-dihydrobenzo[b]oxepin-7-yl}methanol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL505419/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 403.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 198.1±28.7 °C
Index of Refraction: 1.676
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.99
ACD/KOC (pH 5.5): 539.20
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.99
ACD/KOC (pH 7.4): 539.20
Polar Surface Area: 29 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 164.2±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    Subcooled liquid VP: 8.75E-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):  230.3
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-009  atm-m3/mole
   Group Method:   5.60E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -6.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8208
   Biowin2 (Non-Linear Model)     :   0.7958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4144
   Biowin6 (MITI Non-Linear Model):   0.1602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4980
 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):  0.00117 Pa (8.75E-006 mm Hg)
  Log Koa (Koawin est  ): 10.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  0.00259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.085 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6373 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.743 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.034740 E-17 cm3/molecule-sec
      Half-Life =     0.127 Days (at 7E11 mol/cm3)
      Half-Life =      3.044 Hrs
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.3
      Log Koc:  2.359 

 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 = 1.058 (BCF = 11.42)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.56E+006  hours   (6.5E+004 days)
    Half-Life from Model Lake : 1.702E+007  hours   (7.091E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00439         1.63         1000       
   Water     12.8            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.391           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement