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ChemSpider 2D Image | (5-Chloro-2,4-dimethoxyphenyl)methanol | C9H11ClO3

(5-Chloro-2,4-dimethoxyphenyl)methanol

  • Molecular FormulaC9H11ClO3
  • Average mass202.635 Da
  • Monoisotopic mass202.039673 Da
  • ChemSpider ID16783870

More details:






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

(5-Chlor-2,4-dimethoxyphenyl)methanol [German] [ACD/IUPAC Name]
(5-Chloro-2,4-dimethoxyphenyl)methanol [ACD/IUPAC Name]
(5-Chloro-2,4-diméthoxyphényl)méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 5-chloro-2,4-dimethoxy- [ACD/Index Name]
943109-97-5 [RN]
MFCD28060084

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 315.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 144.7±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: 1.38
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.54
    ACD/KOC (pH 5.5): 174.84
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.54
    ACD/KOC (pH 7.4): 174.84
    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) =  1.88
    
     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):  3392
           log Kow used: 1.88 (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]:  2.578E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.88  (KowWin est)
      Log Kaw used:  -7.637  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.517
          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  ): 9.517
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000199 
           Octanol/air (Koa) model:  0.000807 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00714 
           Mackay model           :  0.0157 
           Octanol/air (Koa) model:  0.0607 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  89.4289 E-12 cm3/molecule-sec
          Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.435 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    :  13.39
          Log Koc:  1.127 
    
     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 = 0.099 (BCF = 1.256)
           log Kow used: 1.88 (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:               2.15  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.05  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       0.106           2.87         1000       
       Water     30.1            900          1000       
       Soil      69.7            1.8e+003     1000       
       Sediment  0.102           8.1e+003     0          
         Persistence Time: 938 hr
    
    
    
    
                        

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