ChemSpider 2D Image | 2-CHLORO-3,4-DIMETHOXYBENZYL ALCOHOL | C9H11ClO3

2-CHLORO-3,4-DIMETHOXYBENZYL ALCOHOL

  • Molecular FormulaC9H11ClO3
  • Average mass202.635 Da
  • Monoisotopic mass202.039673 Da
  • ChemSpider ID2055505

More details:






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

(2-Chlor-3,4-dimethoxyphenyl)methanol [German] [ACD/IUPAC Name]
(2-Chloro-3,4-dimethoxyphenyl)methanol [ACD/IUPAC Name]
(2-Chloro-3,4-diméthoxyphényl)méthanol [French] [ACD/IUPAC Name]
20624-89-9 [RN]
2-chloro-3,4-dimethoxybenzenemethanol
2-CHLORO-3,4-DIMETHOXYBENZYL ALCOHOL
301-301-2 [EINECS]
93983-13-2 [RN]
Benzenemethanol, 2-chloro-3,4-dimethoxy- [ACD/Index Name]
(2-chloro-3,4-dimethoxyphenyl)methan-1-ol
More...

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

MFCD00210141 [DBID]
Maybridge1_002248 [DBID]
ZINC00132916 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20688
      IRRITANT Matrix Scientific 088934

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 139.8±26.5 °C
Index of Refraction: 1.537
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.81
ACD/KOC (pH 5.5): 203.74
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.81
ACD/KOC (pH 7.4): 203.74
Polar Surface Area: 39 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 163.2±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  9371
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2726.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-010  atm-m3/mole
   Group Method:   2.62E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.333E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8912
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6286
   Biowin6 (MITI Non-Linear Model):   0.5648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5653
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 8.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.000244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.0191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0101 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.67
      Log Koc:  1.136 

 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 = -0.299 (BCF = 0.5024)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.181E+004  hours   (1326 days)
    Half-Life from Model Lake : 3.472E+005  hours   (1.447E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.23            12.2         1000       
   Water     37.9            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 942 hr




                    

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