ChemSpider 2D Image | chloralodol | C8H15Cl3O3

chloralodol

  • Molecular FormulaC8H15Cl3O3
  • Average mass265.562 Da
  • Monoisotopic mass264.008667 Da
  • ChemSpider ID18027

More details:

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

1186 [Beilstein]
222-634-9 [EINECS]
2-Hydroxy-2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentane
2-Methyl-2-hydroxy-4-(2,2,2-trichloro-1-hydroxyethoxy)pentane
2-Methyl-4-(2,2,2-trichlor-1-hydroxyethoxy)-2-pentanol [German] [ACD/IUPAC Name]
2-Methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)-2-pentanol [ACD/IUPAC Name]
2-Méthyl-4-(2,2,2-trichloro-1-hydroxyéthoxy)-2-pentanol [French] [ACD/IUPAC Name]
2-methyl-4-[(2,2,2-trichloro-1-hydroxyethyl)oxy]pentan-2-ol
2-Pentanol, 2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)- [ACD/Index Name]
3563-58-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:W8RD4N93R2 [DBID]
W8RD4N93R2 [DBID]
DEA No. 2510 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 304.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.2±6.0 kJ/mol
Flash Point: 138.1±26.5 °C
Index of Refraction: 1.504
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.31
ACD/KOC (pH 5.5): 437.18
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.29
ACD/KOC (pH 7.4): 436.98
Polar Surface Area: 50 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 197.0±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-005  (Modified Grain method)
    MP  (exp database):  103 deg C
    Subcooled liquid VP: 0.000123 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):  852.7
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2647e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-010  atm-m3/mole
   Group Method:   1.65E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.688E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -7.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2695
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8198  (months      )
   Biowin4 (Primary Survey Model) :   2.9756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1725
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5453
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 9.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.000847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.0635 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0905 E-12 cm3/molecule-sec
      Half-Life =     0.964 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.523 (BCF = 3.332)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.457E+006  hours   (1.44E+005 days)
    Half-Life from Model Lake : 3.771E+007  hours   (1.571E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00246         23.1         1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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