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Search term: MF = 'C_{16}H_{12}Cl_{2}O'
ChemSpider 2D Image | 1,1-Dichloro-1a-phenyl-1,1a,7,7a-tetrahydrocyclopropa[b]chromene | C16H12Cl2O

1,1-Dichloro-1a-phenyl-1,1a,7,7a-tetrahydrocyclopropa[b]chromene

  • Molecular FormulaC16H12Cl2O
  • Average mass291.172 Da
  • Monoisotopic mass290.026520 Da
  • ChemSpider ID2843158

More details:

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

1,1-Dichlor-1a-phenyl-1,1a,7,7a-tetrahydrocyclopropa[b]chromen [German] [ACD/IUPAC Name]
1,1-Dichloro-1a-phenyl-1,1a,7,7a-tetrahydrocyclopropa[b]chromene [ACD/IUPAC Name]
1,1-Dichloro-1a-phényl-1,1a,7,7a-tétrahydrocyclopropa[b]chromène [French] [ACD/IUPAC Name]
Cyclopropa[b][1]benzopyran, 1,1-dichloro-1,1a,7,7a-tetrahydro-1a-phenyl- [ACD/Index Name]
1,1-Dichloro-7a-phenyl-1,1a,2,7a-tetrahydro-7-oxa-cyclopropa[b]naphthalene
7,7-dichloro-7a-phenyl-7,6a,7a-trihydrocyclopropa[1,2-b]chromane

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

A1932/0081307 [DBID]
EU-0051988 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 420.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 183.3±28.1 °C
Index of Refraction: 1.663
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4905.97
ACD/KOC (pH 5.5): 15255.05
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4905.97
ACD/KOC (pH 7.4): 15255.05
Polar Surface Area: 9 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 208.5±5.0 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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-006  (Modified Grain method)
    Subcooled liquid VP: 9.54E-005 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):  0.1032
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.267E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -4.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3330
   Biowin2 (Non-Linear Model)     :   0.0252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6741  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2092
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4067
 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):  0.0127 Pa (9.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.00497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00845 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6851 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.099E+004
      Log Koc:  4.851 

 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 = 3.923 (BCF = 8368)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      827.4  hours   (34.48 days)
    Half-Life from Model Lake :       9169  hours   (382.1 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.38  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       0.0381          8.1          1000       
   Water     1.59            4.32e+003    1000       
   Soil      47.7            8.64e+003    1000       
   Sediment  50.7            3.89e+004    0          
     Persistence Time: 8.9e+003 hr

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