ChemSpider 2D Image | 4,5-Dimethoxy-N-(1-methoxy-2-propanyl)-2-nitrobenzamide | C13H18N2O6

4,5-Dimethoxy-N-(1-methoxy-2-propanyl)-2-nitrobenzamide

  • Molecular FormulaC13H18N2O6
  • Average mass298.292 Da
  • Monoisotopic mass298.116486 Da
  • ChemSpider ID2179551

More details:

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

4,5-Dimethoxy-N-(1-methoxy-2-propanyl)-2-nitrobenzamid [German] [ACD/IUPAC Name]
4,5-Dimethoxy-N-(1-methoxy-2-propanyl)-2-nitrobenzamide [ACD/IUPAC Name]
4,5-Diméthoxy-N-(1-méthoxy-2-propanyl)-2-nitrobenzamide [French] [ACD/IUPAC Name]
4,5-dimethoxy-N-(1-methoxypropan-2-yl)-2-nitrobenzamide
Benzamide, 4,5-dimethoxy-N-(2-methoxy-1-methylethyl)-2-nitro- [ACD/Index Name]
(4,5-dimethoxy-2-nitrophenyl)-N-(2-methoxy-isopropyl)carboxamide
349440-51-3 [RN]
4,5-dimethoxy-N-(2-methoxy-1-methylethyl)-2-nitrobenzamide
4,5-Dimethoxy-N-(2-methoxy-1-methyl-ethyl)-2-nitro-benzamide
MFCD02862274

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 427.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.5±28.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.53
    ACD/KOC (pH 5.5): 147.67
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.53
    ACD/KOC (pH 7.4): 147.67
    Polar Surface Area: 103 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 245.9±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.26E-007 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):  1041
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2300.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.846E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -13.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4271
   Biowin2 (Non-Linear Model)     :   0.5057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1913  (months      )
   Biowin4 (Primary Survey Model) :   3.6589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1725
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4961
 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):  7.01E-005 Pa (5.26E-007 mm Hg)
  Log Koa (Koawin est  ): 14.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  28.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.607 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4845 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.2
      Log Koc:  1.401 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.328E+011  hours   (3.053E+010 days)
    Half-Life from Model Lake : 7.994E+012  hours   (3.331E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.71e-008       5.77         1000       
   Water     45.2            1.44e+003    1000       
   Soil      54.7            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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