ChemSpider 2D Image | 3,5-Dimethoxy-benzamidoxime | C9H12N2O3

3,5-Dimethoxy-benzamidoxime

  • Molecular FormulaC9H12N2O3
  • Average mass196.203 Da
  • Monoisotopic mass196.084793 Da
  • ChemSpider ID2013061

More details:

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

3,5-Dimethoxy-benzamidoxime
453566-08-0 [RN]
benzenecarboximidamide, N'-hydroxy-3,5-dimethoxy-
Benzenecarboximidamide, N-hydroxy-3,5-dimethoxy- [ACD/Index Name]
N'-Hydroxy-3,5-dimethoxybenzenecarboximidamide
N-Hydroxy-3,5-dimethoxybenzenecarboximidamide [ACD/IUPAC Name]
N-Hydroxy-3,5-diméthoxybenzènecarboximidamide [French] [ACD/IUPAC Name]
N-Hydroxy-3,5-dimethoxybenzolcarboximidamid [German] [ACD/IUPAC Name]
(3,5-dimethoxyphenyl)(hydroxyimino)methylamine
(E)-N'-hydroxy-3,5-dimethoxybenzene-1-carboximidamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00507833 [DBID]
453566-08-0, 1021326-58-8 [DBID]
Maybridge3_005643 [DBID]
ZINC03883417 [DBID]
ZINC04376979 [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: 351.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 166.4±30.7 °C
Index of Refraction: 1.538
Molar Refractivity: 49.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 159.0±7.0 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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-006  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  1.355e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8453.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9180
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5444
   Biowin6 (MITI Non-Linear Model):   0.4765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7467
 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):  0.0012 Pa (9.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  0.194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0827 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.6592 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  601
      Log Koc:  2.779 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.357E+009  hours   (2.649E+008 days)
    Half-Life from Model Lake : 6.935E+010  hours   (2.89E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.91e-006       1.15         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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