ChemSpider 2D Image | L-644711 | C18H18Cl2O4

L-644711

  • Molecular FormulaC18H18Cl2O4
  • Average mass369.239 Da
  • Monoisotopic mass368.058228 Da
  • ChemSpider ID2299343

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

{[(9aR)-5,6-Dichlor-3-oxo-9a-propyl-2,3,9,9a-tetrahydro-1H-fluoren-7-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
{[(9aR)-5,6-Dichloro-3-oxo-9a-propyl-2,3,9,9a-tetrahydro-1H-fluoren-7-yl]oxy}acetic acid [ACD/IUPAC Name]
81997-33-3 [RN]
Acetic acid, 2-[[(9aR)-5,6-dichloro-2,3,9,9a-tetrahydro-3-oxo-9a-propyl-1H-fluoren-7-yl]oxy]- [ACD/Index Name]
Acide {[(9aR)-5,6-dichloro-3-oxo-9a-propyl-2,3,9,9a-tétrahydro-1H-fluorén-7-yl]oxy}acétique [French] [ACD/IUPAC Name]
L-644711
SC0Y88002K
((5,6-Dichloro-2,3,9,9a-tetrahydro-3-oxo-9a-propyl-1H-fluoren-7-yl)oxy)acetic acid
((5,6-Dichloro-9a-n-propyl-2,3,9,9a-tetrahydro-3-oxo-1H-fluren-7-yl)oxy)acetic acid
2-[[(8aR)-3,4-dichloro-6-keto-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L 644711 [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: 541.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.5±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 3.88
ACD/KOC (pH 5.5): 16.45
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.44
Polar Surface Area: 64 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 261.2±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 8.02E-008 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):  0.5804
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.622E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -10.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2891
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9670  (months      )
   Biowin4 (Primary Survey Model) :   3.2028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3345
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8622
 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):  1.07E-005 Pa (8.02E-008 mm Hg)
  Log Koa (Koawin est  ): 15.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  315 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1276 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1072
      Log Koc:  3.030 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.383E+008  hours   (2.243E+007 days)
    Half-Life from Model Lake : 5.872E+009  hours   (2.447E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000127        2.11         1000       
   Water     6.01            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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