ChemSpider 2D Image | arildone | C20H29ClO4

arildone

  • Molecular FormulaC20H29ClO4
  • Average mass368.895 Da
  • Monoisotopic mass368.175446 Da
  • ChemSpider ID38124

More details:






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

260-066-3 [EINECS]
3,5-Heptanedione, 4-[6- (2-chloro-4-methoxyphenoxy)hexyl]-
3,5-Heptanedione, 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]- [ACD/Index Name]
4-[6-(2-Chlor-4-methoxyphenoxy)hexyl]-3,5-heptandion [German] [ACD/IUPAC Name]
4-[6-(2-Chloro-4-methoxyphenoxy)hexyl]-3,5-heptanedione [ACD/IUPAC Name]
4-[6-(2-Chloro-4-méthoxyphénoxy)hexyl]-3,5-heptanedione [French] [ACD/IUPAC Name]
4-[6-(2-Chloro-4-methoxyphenoxy)hexyl]heptane-3,5-dione
4291
56219-57-9 [RN]
More...

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

69MBN7JF59 [DBID]
AIDS188135 [DBID]
AIDS-188135 [DBID]
D02984 [DBID]
NSC222800 [DBID]
UNII:69MBN7JF59 [DBID]
UNII-69MBN7JF59 [DBID]
Win 38020 [DBID]
Win-38020 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 175.7±29.1 °C
Index of Refraction: 1.497
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4633.58
ACD/KOC (pH 5.5): 14643.81
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4628.97
ACD/KOC (pH 7.4): 14629.27
Polar Surface Area: 53 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 342.1±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-006 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):  0.04577
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.596E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -8.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6670
   Biowin2 (Non-Linear Model)     :   0.3419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0161  (months      )
   Biowin4 (Primary Survey Model) :   3.2600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6173
   Biowin6 (MITI Non-Linear Model):   0.4314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4769
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 14.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  72.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4670 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1726
      Log Koc:  3.237 

 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 = 3.823 (BCF = 6657)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.843E+007  hours   (7.681E+005 days)
    Half-Life from Model Lake : 2.011E+008  hours   (8.379E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.000275        6.85         1000       
   Water     2.74            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  44.7            1.3e+004     0          
     Persistence Time: 4.99e+003 hr




                    

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