ChemSpider 2D Image | 6-Chlorochromanone | C9H7ClO2

6-Chlorochromanone

  • Molecular FormulaC9H7ClO2
  • Average mass182.604 Da
  • Monoisotopic mass182.013458 Da
  • ChemSpider ID85971

More details:

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

124218 [Beilstein]
253-611-1 [EINECS]
37674-72-9 [RN]
4H-1-Benzopyran-4-one, 6-chloro-2,3-dihydro- [ACD/Index Name]
6-Chlor-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
6-Chloro-2,3-dihydro-4H-1-benzopyran-4-one
6-Chloro-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
6-Chloro-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
6-Chloro-2,3-dihydrochromen-4-one
6-Chloro-3,4-dihydro-2H-1-benzopyran-4-one
More...

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

640476_ALDRICH [DBID]
AN-829/25042003 [DBID]
NSC26783 [DBID]
ZINC00039757 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 322.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 149.7±26.9 °C
Index of Refraction: 1.578
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 57.01
ACD/KOC (pH 5.5): 628.84
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 57.01
ACD/KOC (pH 7.4): 628.84
Polar Surface Area: 26 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 135.8±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00152  (Modified Grain method)
    Subcooled liquid VP: 0.0043 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):  596.2
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  855.37 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-007  atm-m3/mole
   Group Method:   8.29E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.126E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -5.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6169
   Biowin2 (Non-Linear Model)     :   0.5487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5521
   Biowin6 (MITI Non-Linear Model):   0.5061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3064
 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):  0.573 Pa (0.0043 mm Hg)
  Log Koa (Koawin est  ): 7.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-006 
       Octanol/air (Koa) model:  6.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000418 
       Octanol/air (Koa) model:  0.000493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3951 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.27
      Log Koc:  1.801 

 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 = 0.221 (BCF = 1.662)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      955.8  hours   (39.82 days)
    Half-Life from Model Lake : 1.054E+004  hours   (439.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.67  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.408           8.45         1000       
   Water     25.7            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 897 hr

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