ChemSpider 2D Image | deboxamet | C12H14N2O3

deboxamet

  • Molecular FormulaC12H14N2O3
  • Average mass234.251 Da
  • Monoisotopic mass234.100449 Da
  • ChemSpider ID33679

More details:






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

1H-Indole-3-acetamide, N-hydroxy-5-methoxy-2-methyl- [ACD/Index Name]
34024-41-4 [RN]
5041
deboxamet [INN]
deboxamet [Spanish] [INN]
déboxamet [French] [INN]
deboxametum [Latin] [INN]
N-Hydroxy-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamid [German] [ACD/IUPAC Name]
N-Hydroxy-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide [ACD/IUPAC Name]
N-Hydroxy-2-(5-méthoxy-2-méthyl-1H-indol-3-yl)acétamide [French] [ACD/IUPAC Name]
More...

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

ABC-85 [DBID]
BRN 0482315 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 110.16
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.95
ACD/KOC (pH 7.4): 109.04
Polar Surface Area: 74 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 178.4±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  3243
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4951.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -15.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8773
   Biowin2 (Non-Linear Model)     :   0.9563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2213
   Biowin6 (MITI Non-Linear Model):   0.0869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1547
 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):  1.33E-007 Pa (1E-009 mm Hg)
  Log Koa (Koawin est  ): 16.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.5 
       Octanol/air (Koa) model:  3.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.1661 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3187
      Log Koc:  3.503 

 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 = 0.156 (BCF = 1.432)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.619E+013  hours   (1.925E+012 days)
    Half-Life from Model Lake : 5.039E+014  hours   (2.1E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.89e-007       1.24         1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement