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ChemSpider 2D Image | 5-Chloro-2-methoxy-1,3-benzenedimethanol | C9H11ClO3

5-Chloro-2-methoxy-1,3-benzenedimethanol

  • Molecular FormulaC9H11ClO3
  • Average mass202.635 Da
  • Monoisotopic mass202.039673 Da
  • ChemSpider ID210787

More details:

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

(5-Chlor-2-methoxy-1,3-phenylen)dimethanol [German] [ACD/IUPAC Name]
(5-Chloro-2-methoxy-1,3-phenylene)dimethanol [ACD/IUPAC Name]
(5-Chloro-2-méthoxy-1,3-phénylène)diméthanol [French] [ACD/IUPAC Name]
1,3-Benzenedimethanol, 5-chloro-2-methoxy- [ACD/Index Name]
5-Chloro-2-methoxy-1,3-benzenedimethanol
6641-05-0 [RN]
(5-chloro-2-methoxybenzene-1,3-diyl)dimethanol
1,3-BENZENEDIMETHANOL,5-CHLORO-2-METHOXY-
4777-80-4 [RN]
4-Chloro-2,6-bis(hydroxymethyl)anisole

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

NSC48421 [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: 342.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 160.6±26.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 50.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.45
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 2.29
    ACD/KOC (pH 5.5): 62.96
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 2.29
    ACD/KOC (pH 7.4): 62.96
    Polar Surface Area: 50 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 153.0±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-007  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  3358
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-010  atm-m3/mole
   Group Method:   2.81E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.567E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -7.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9180
   Biowin2 (Non-Linear Model)     :   0.9308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5384
   Biowin6 (MITI Non-Linear Model):   0.4497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5923
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000719 Pa (5.39E-006 mm Hg)
  Log Koa (Koawin est  ): 9.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00417 
       Octanol/air (Koa) model:  0.000304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.0237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9735 E-12 cm3/molecule-sec
      Half-Life =     0.714 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.191 (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 = -0.357 (BCF = 0.4397)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.165E+006  hours   (9.02E+004 days)
    Half-Life from Model Lake : 2.362E+007  hours   (9.84E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00963         17.1         1000       
   Water     31.8            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 629 hr

    Click to predict properties on the Chemicalize site


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