ChemSpider 2D Image | 4-CHLORO-2-METHOXYBENZYL ALCOHOL | C8H9ClO2

4-CHLORO-2-METHOXYBENZYL ALCOHOL

  • Molecular FormulaC8H9ClO2
  • Average mass172.609 Da
  • Monoisotopic mass172.029114 Da
  • ChemSpider ID2787453

More details:

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

(4-Chlor-2-methoxyphenyl)methanol [German] [ACD/IUPAC Name]
(4-Chloro-2-methoxyphenyl)methanol [ACD/IUPAC Name]
(4-Chloro-2-méthoxyphényl)méthanol [French] [ACD/IUPAC Name]
4-CHLORO-2-METHOXYBENZYL ALCOHOL
55685-75-1 [RN]
Benzenemethanol, 4-chloro-2-methoxy- [ACD/Index Name]
MFCD02683547 [MDL number]
(4-chloro-2-methoxy-phenyl)methanol
[55685-75-1] [RN]
4-Chloro-2-Methoxybenzyl Alchol (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

525715_ALDRICH [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: 268.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 116.0±23.2 °C
Index of Refraction: 1.549
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.04
ACD/KOC (pH 5.5): 242.28
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.04
ACD/KOC (pH 7.4): 242.28
Polar Surface Area: 29 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 139.2±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000412  (Modified Grain method)
    Subcooled liquid VP: 0.000833 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):  5604
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4935.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-009  atm-m3/mole
   Group Method:   3.22E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -6.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7736
   Biowin2 (Non-Linear Model)     :   0.8708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5305
   Biowin6 (MITI Non-Linear Model):   0.4764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3714
 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):  0.111 Pa (0.000833 mm Hg)
  Log Koa (Koawin est  ): 8.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-005 
       Octanol/air (Koa) model:  3.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000975 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.00317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6684 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.43
      Log Koc:  1.266 

 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 = 0.037 (BCF = 1.088)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.389E+004  hours   (995.4 days)
    Half-Life from Model Lake : 2.607E+005  hours   (1.086E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.221           11.3         1000       
   Water     29.7            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0931          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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