ChemSpider 2D Image | 4,5-Diethoxy-2-nitrobenzoic acid | C11H13NO6

4,5-Diethoxy-2-nitrobenzoic acid

  • Molecular FormulaC11H13NO6
  • Average mass255.224 Da
  • Monoisotopic mass255.074280 Da
  • ChemSpider ID9855149

More details:

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

103796-34-5 [RN]
4,5-DIETHOXY-2-NITRO BENZOIC ACID
4,5-Diethoxy-2-nitrobenzoesäure [German] [ACD/IUPAC Name]
4,5-Diethoxy-2-nitrobenzoic acid [ACD/IUPAC Name]
Acide 4,5-diéthoxy-2-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4,5-diethoxy-2-nitro- [ACD/Index Name]
[103796-34-5] [RN]
4,5-diethoxy-2-nitro-benzoic acid
Benzoic acid,4,5-diethoxy-2-nitro-
MFCD11044852 [MDL number]

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

CCRIS 4693 [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: 424.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 210.7±28.7 °C
    Index of Refraction: 1.553
    Molar Refractivity: 62.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): -0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 194.8±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  184.8
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-012  atm-m3/mole
   Group Method:   4.55E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.451E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -9.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7617
   Biowin2 (Non-Linear Model)     :   0.9780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6488
   Biowin6 (MITI Non-Linear Model):   0.2655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9456
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 11.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5010 E-12 cm3/molecule-sec
      Half-Life =     0.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.02
      Log Koc:  1.477 

 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: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.056E+006  hours   (8.566E+004 days)
    Half-Life from Model Lake : 2.243E+007  hours   (9.344E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00478         19           1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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