ChemSpider 2D Image | amidantel | C13H19N3O2

amidantel

  • Molecular FormulaC13H19N3O2
  • Average mass249.309 Da
  • Monoisotopic mass249.147720 Da
  • ChemSpider ID36133

  • Double-bond stereo - Double-bond stereo

More details:

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

49745-00-8 [RN]
Acetamide, N-[4-[[(1E)-1-(dimethylamino)ethylidene]amino]phenyl]-2-methoxy- [ACD/Index Name]
amidantel
BAY d 8815
C67IS11N0O
N-(4-((1-(Dimethylamino)ethylidene)amino)phenyl)-2-methoxyacetamide
N-(4-{(E)-[1-(Dimethylamino)ethyliden]amino}phenyl)-2-methoxyacetamid [German] [ACD/IUPAC Name]
N-(4-{(E)-[1-(Dimethylamino)ethylidene]amino}phenyl)-2-methoxyacetamide [ACD/IUPAC Name]
N-(4-{(E)-[1-(Diméthylamino)éthylidène]amino}phényl)-2-méthoxyacétamide [French] [ACD/IUPAC Name]
N-(4-{[(1E)-1-(Dimethylamino)ethyliden]amino}phenyl)-2-methoxyacetamid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4476 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.523
Molar Refractivity: 71.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 35.2±7.0 dyne/cm
Molar Volume: 233.9±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-007  (Modified Grain method)
    Subcooled liquid VP: 7.9E-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):  865.9
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2562e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -11.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4916
   Biowin2 (Non-Linear Model)     :   0.2193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1825
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6631
 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):  0.00105 Pa (7.9E-006 mm Hg)
  Log Koa (Koawin est  ): 13.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00285 
       Octanol/air (Koa) model:  3.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0933 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4202 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.26
      Log Koc:  1.931 

 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 = 0.599 (BCF = 3.968)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+010  hours   (5.055E+008 days)
    Half-Life from Model Lake : 1.324E+011  hours   (5.515E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       9.2e-007        2.94         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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