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Search term: MF = 'C_{13}H_{16}Cl_{2}O'
ChemSpider 2D Image | 6,7-Dichloro-5-isopropyl-2,2-dimethyl-2,3-dihydro-1-benzofuran | C13H16Cl2O

6,7-Dichloro-5-isopropyl-2,2-dimethyl-2,3-dihydro-1-benzofuran

  • Molecular FormulaC13H16Cl2O
  • Average mass259.172 Da
  • Monoisotopic mass258.057831 Da
  • ChemSpider ID2649574

More details:

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

6,7-Dichlor-5-isopropyl-2,2-dimethyl-2,3-dihydro-1-benzofuran [German] [ACD/IUPAC Name]
6,7-Dichloro-5-isopropyl-2,2-dimethyl-2,3-dihydro-1-benzofuran [ACD/IUPAC Name]
6,7-Dichloro-5-isopropyl-2,2-diméthyl-2,3-dihydro-1-benzofurane [French] [ACD/IUPAC Name]
Benzofuran, 6,7-dichloro-2,3-dihydro-2,2-dimethyl-5-(1-methylethyl)- [ACD/Index Name]
6,7-dichloro-2,2-dimethyl-5-(methylethyl)-2,3-dihydrobenzo[b]furan
6,7-dichloro-2,2-dimethyl-5-propan-2-yl-3H-1-benzofuran
887571-79-1 [RN]
AC1MP4CR
AG-C-07363
AGN-PC-0KTU6E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-836/41220467 [DBID]
ZINC04100687 [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: 304.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 38.5±27.3 °C
    Index of Refraction: 1.531
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 5.95
    ACD/BCF (pH 5.5): 19694.37
    ACD/KOC (pH 5.5): 41255.00
    ACD/LogD (pH 7.4): 5.95
    ACD/BCF (pH 7.4): 19694.37
    ACD/KOC (pH 7.4): 41255.00
    Polar Surface Area: 9 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 37.1±3.0 dyne/cm
    Molar Volume: 222.0±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000403  (Modified Grain method)
    Subcooled liquid VP: 0.00156 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):  0.1236
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-004  atm-m3/mole
   Group Method:   1.99E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -1.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3166
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7933  (months      )
   Biowin4 (Primary Survey Model) :   2.9297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1607
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7415
 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):  0.208 Pa (0.00156 mm Hg)
  Log Koa (Koawin est  ): 8.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  2.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000521 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.00216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3609 E-12 cm3/molecule-sec
      Half-Life =     1.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7422
      Log Koc:  3.871 

 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 = 4.016 (BCF = 1.038e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00199 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.116  hours
    Half-Life from Model Lake :      158.1  hours   (6.587 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.91  percent
    Total to Air:                1.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.438           34.9         1000       
   Water     2.36            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  54.5            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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