ChemSpider 2D Image | ameltolide | C15H16N2O

ameltolide

  • Molecular FormulaC15H16N2O
  • Average mass240.300 Da
  • Monoisotopic mass240.126266 Da
  • ChemSpider ID12541

More details:

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

4-Amino-N-(2,6-dimethylphenyl)benzamid [German] [ACD/IUPAC Name]
4-Amino-N-(2,6-dimethylphenyl)benzamide [ACD/IUPAC Name]
4-Amino-N-(2,6-diméthylphényl)benzamide [French] [ACD/IUPAC Name]
787-93-9 [RN]
ameltolida [Spanish] [INN]
ameltolide [BAN] [INN] [USAN]
ameltolide [French] [INN]
ameltolidum [Latin] [INN]
Benzamide, 4-amino-N-(2,6-dimethylphenyl)- [ACD/Index Name]
амелтолид [Russian] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6691 [DBID]
F83240ZOVE [DBID]
ADD 75073 [DBID]
ADD-75073 [DBID]
AIDS089090 [DBID]
AIDS-089090 [DBID]
BRN 2734562 [DBID]
C11485 [DBID]
D02892 [DBID]
LY 201116 [DBID]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 340.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 159.9±27.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.58
    ACD/KOC (pH 5.5): 439.51
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.60
    ACD/KOC (pH 7.4): 439.87
    Polar Surface Area: 55 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 203.1±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 6.82E-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):  850.7
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.204E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -10.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7189
   Biowin2 (Non-Linear Model)     :   0.8227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1066
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4212
 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):  9.09E-005 Pa (6.82E-007 mm Hg)
  Log Koa (Koawin est  ): 12.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.544 
       Mackay model           :  0.725 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0602 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1607
      Log Koc:  3.206 

 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 = 0.650 (BCF = 4.47)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.725E+009  hours   (7.19E+007 days)
    Half-Life from Model Lake : 1.882E+010  hours   (7.843E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.45e-005       2.19         1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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