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ChemSpider 2D Image | 1-(4,5-Dimethoxy-2-nitrophenyl)ethanol | C10H13NO5

1-(4,5-Dimethoxy-2-nitrophenyl)ethanol

  • Molecular FormulaC10H13NO5
  • Average mass227.214 Da
  • Monoisotopic mass227.079376 Da
  • ChemSpider ID2035007

More details:

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

1-(4,5-Dimethoxy-2-nitrophenyl)ethanol [ACD/IUPAC Name]
1-(4,5-Dimethoxy-2-nitrophenyl)ethanol [German] [ACD/IUPAC Name]
1-(4,5-Diméthoxy-2-nitrophényl)éthanol [French] [ACD/IUPAC Name]
37942-55-5 [RN]
Benzenemethanol, 4,5-dimethoxy-α-methyl-2-nitro- [ACD/Index Name]
1-(4,5-Dimethoxy-2-nitrophenyl)-ethanol
4,5-dimethoxy-??-methyl-2-nitrobenzyl alcohol
benzenemethanol, 4,5-dimethoxy-a-methyl-2-nitro-
Benzenemethanol, 4,5-dimethoxy-α-methyl-2-nitro-
Benzenemethanol, 4,5-dimethoxy-α-methyl-2-nitro- (en)

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 394.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 192.6±27.9 °C
    Index of Refraction: 1.548
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.30
    ACD/KOC (pH 5.5): 114.86
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.30
    ACD/KOC (pH 7.4): 114.86
    Polar Surface Area: 85 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 180.4±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-007  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  1959
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2943.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -9.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7569
   Biowin2 (Non-Linear Model)     :   0.9472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4081
   Biowin6 (MITI Non-Linear Model):   0.0974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7143
 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):  0.000943 Pa (7.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00318 
       Octanol/air (Koa) model:  0.0137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2719 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.05
      Log Koc:  1.178 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.212E+008  hours   (9.216E+006 days)
    Half-Life from Model Lake : 2.413E+009  hours   (1.005E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.86e-005       18           1000       
   Water     41.1            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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