ChemSpider 2D Image | 2-chloro-1-(chroman-6-yl)ethanone | C11H11ClO2

2-chloro-1-(chroman-6-yl)ethanone

  • Molecular FormulaC11H11ClO2
  • Average mass210.657 Da
  • Monoisotopic mass210.044754 Da
  • ChemSpider ID5004643

More details:






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

2-Chlor-1-(3,4-dihydro-2H-chromen-6-yl)ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(3,4-dihydro-2H-chromén-6-yl)éthanone [French] [ACD/IUPAC Name]
2-chloro-1-(chroman-6-yl)ethanone
889939-45-1 [RN]
Ethanone, 2-chloro-1-(3,4-dihydro-2H-1-benzopyran-6-yl)- [ACD/Index Name]
2-chloro-1-(3,4-dihydro-2h-1-benzopyran-6-yl)ethan-1-one
2-Chloro-1-chroman-6-yl-ethanone

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

ASN 16348903 [DBID]
MFCD08146591 [DBID]
ZINC06681894 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 371.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 164.9±25.5 °C
Index of Refraction: 1.558
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.38
ACD/KOC (pH 5.5): 942.73
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.38
ACD/KOC (pH 7.4): 942.73
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 170.2±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000277  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  855.5
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  898.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.975E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -4.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1953
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3329
   Biowin6 (MITI Non-Linear Model):   0.0959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3823
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 6.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  8.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  6.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.3087 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.497500 E-17 cm3/molecule-sec
      Half-Life =     0.176 Days (at 7E11 mol/cm3)
      Half-Life =      4.233 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.72
      Log Koc:  1.515 

 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 = 0.791 (BCF = 6.182)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1359  hours   (56.62 days)
    Half-Life from Model Lake : 1.495E+004  hours   (622.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.056           0.856        1000       
   Water     32.5            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 773 hr




                    

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