ChemSpider 2D Image | 1-(3,5-Dichloro-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone | C13H16Cl2O4

1-(3,5-Dichloro-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone

  • Molecular FormulaC13H16Cl2O4
  • Average mass307.170 Da
  • Monoisotopic mass306.042572 Da
  • ChemSpider ID110420

More details:

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

1-((3,5-dichloro)-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone
1-(3,5-Dichlor-2,6-dihydroxy-4-methoxyphenyl)-1-hexanon [German] [ACD/IUPAC Name]
1-(3,5-Dichloro-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone [ACD/IUPAC Name]
1-(3,5-Dichloro-2,6-dihydroxy-4-méthoxyphényl)-1-hexanone [French] [ACD/IUPAC Name]
1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one
111050-72-7 [RN]
1-Hexanone, 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)- [ACD/Index Name]
BRD-8000
DIF 1
DIF-1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio811-comp1 [DBID]
  • Miscellaneous

    • Chemical Class:

      A differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at pos ition 4. A secreted, chlorinated molecule that controls cell fate during development of <ital>Dictyostelium</ital> cells. ChEBI CHEBI:64598
      A differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at pos ition 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64598, CHEBI:64598

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 216.5±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 12529.47
ACD/KOC (pH 5.5): 21506.80
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 48.08
ACD/KOC (pH 7.4): 82.52
Polar Surface Area: 67 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 231.8±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-007 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):  0.6974
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  357.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-008  atm-m3/mole
   Group Method:   3.88E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.324E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -6.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7153
   Biowin2 (Non-Linear Model)     :   0.5180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4505
   Biowin6 (MITI Non-Linear Model):   0.1312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3938
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 11.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  0.141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1808 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3104
      Log Koc:  3.492 

 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 = 2.373 (BCF = 236.1)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.036E+004  hours   (2515 days)
    Half-Life from Model Lake : 6.587E+005  hours   (2.744E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.0258          1.23         1000       
   Water     6.31            900          1000       
   Soil      45.1            1.8e+003     1000       
   Sediment  48.6            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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