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ChemSpider 2D Image | 1-[4-(3-Chloropropoxy)-2-hydroxyphenyl]ethanone | C11H13ClO3

1-[4-(3-Chloropropoxy)-2-hydroxyphenyl]ethanone

  • Molecular FormulaC11H13ClO3
  • Average mass228.672 Da
  • Monoisotopic mass228.055328 Da
  • ChemSpider ID1363354

More details:

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

1-[4-(3-chloropropoxy)-2-hydroxyphenyl]ethan-1-one
1-[4-(3-Chloropropoxy)-2-hydroxyphenyl]ethanone [ACD/IUPAC Name]
1-[4-(3-Chloropropoxy)-2-hydroxyphényl]éthanone [French] [ACD/IUPAC Name]
1-[4-(3-Chlorpropoxy)-2-hydroxyphenyl]ethanon [German] [ACD/IUPAC Name]
172739-45-6 [RN]
Ethanone, 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]- [ACD/Index Name]
[172739-45-6] [RN]
1-(3-Amino-2-hydroxybenzoyl)-4-acetylpiperazine
1-(4-(3-chloropropoxy)-2-hydroxyphenyl)ethan-1-one
1-(4-(3-chloropropoxy)-2-hydroxyphenyl)ethanone
More...

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

AR-011/11404143 [DBID]
ZINC02029396 [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: 388.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 188.6±23.7 °C
    Index of Refraction: 1.540
    Molar Refractivity: 59.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 121.56
    ACD/KOC (pH 5.5): 1081.17
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 121.05
    ACD/KOC (pH 7.4): 1076.62
    Polar Surface Area: 47 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 187.8±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-006  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  183.2
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4145.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-008  atm-m3/mole
   Group Method:   4.45E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -5.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7818
   Biowin2 (Non-Linear Model)     :   0.6485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5834
   Biowin6 (MITI Non-Linear Model):   0.4008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4004
 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):  0.00625 Pa (4.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00048 
       Octanol/air (Koa) model:  0.000248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  0.0195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8632 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.1
      Log Koc:  2.533 

 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 = 0.991 (BCF = 9.803)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.876E+004  hours   (781.6 days)
    Half-Life from Model Lake : 2.048E+005  hours   (8532 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0482          1.23         1000       
   Water     17.7            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.784           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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