ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-ylamino)-N-(4,5-dimethoxy-2-methylbenzyl)-N-methyl-2-oxoethanaminium | C20H25N2O5

2-(1,3-Benzodioxol-5-ylamino)-N-(4,5-dimethoxy-2-methylbenzyl)-N-methyl-2-oxoethanaminium

  • Molecular FormulaC20H25N2O5
  • Average mass373.422 Da
  • Monoisotopic mass373.175812 Da
  • ChemSpider ID6847423

  • Charge - Charge

More details:

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

2-(1,3-Benzodioxol-5-ylamino)-N-(4,5-dimethoxy-2-methylbenzyl)-N-methyl-2-oxoethanaminium [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-ylamino)-N-(4,5-dimethoxy-2-methylbenzyl)-N-methyl-2-oxoethanaminium [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-ylamino)-N-(4,5-diméthoxy-2-méthylbenzyl)-N-méthyl-2-oxoéthanaminium [French] [ACD/IUPAC Name]
Benzenemethanaminium, N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4,5-dimethoxy-N,2-dimethyl- [ACD/Index Name]

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

ZINC07452436 [DBID]

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

Density:
Boiling Point: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.7±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 14.40
ACD/KOC (pH 5.5): 168.81
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.79
ACD/KOC (pH 7.4): 525.03
Polar Surface Area: 70 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-011  (Modified Grain method)
    Subcooled liquid VP: 6.19E-009 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):  1135
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14727 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.947E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1989
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8587  (months      )
   Biowin4 (Primary Survey Model) :   3.2941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1305
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0884
 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):  8.25E-007 Pa (6.19E-009 mm Hg)
  Log Koa (Koawin est  ): 13.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63 
       Octanol/air (Koa) model:  19.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.7880 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.939 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156
      Log Koc:  2.193 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.433E+011  hours   (3.097E+010 days)
    Half-Life from Model Lake : 8.109E+012  hours   (3.379E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       3.59e-006       0.617        1000       
   Water     46.1            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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