ChemSpider 2D Image | l-697639 | C18H21N3O2

l-697639

  • Molecular FormulaC18H21N3O2
  • Average mass311.378 Da
  • Monoisotopic mass311.163391 Da
  • ChemSpider ID54819

More details:

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

135525-77-8 [RN]
2(1H)-Pyridinone, 3-[[(4,7-dimethyl-2-benzoxazolyl)methyl]amino]-5-ethyl-6-methyl- [ACD/Index Name]
3-[N-(4,7-Dimethyl-2-benzoxazolylmethyl)amino]-5-ethyl-6-methylpyridin-2(1H)-one
3-{[(4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl]amino}-5-ethyl-6-methyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
3-{[(4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl]amino}-5-ethyl-6-methyl-2(1H)-pyridinone [ACD/IUPAC Name]
3-{[(4,7-Diméthyl-1,3-benzoxazol-2-yl)méthyl]amino}-5-éthyl-6-méthyl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
3-{[(4,7-dimethyl-1,3-benzoxazol-2-yl)methyl]amino}-5-ethyl-6-methylpyridin-2-ol
HND0YP0TJG
l-697639
2(1H)-Pyridinone, 3-(((4,7-dimethyl-2-benzoxazolyl)methyl)amino)-5-ethyl-6-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002979 [DBID]
AIDS-002979 [DBID]
DRG-0101 [DBID]
L 697639 [DBID]
L-697661 [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: 531.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 275.0±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.14
ACD/KOC (pH 5.5): 865.08
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.43
ACD/KOC (pH 7.4): 867.94
Polar Surface Area: 67 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 257.8±5.0 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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-008 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):  15.93
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2989.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.093E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -12.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0726
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0458
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7029
 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):  2.77E-006 Pa (2.08E-008 mm Hg)
  Log Koa (Koawin est  ): 16.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  2.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.7187 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.92E+005
      Log Koc:  5.283 

 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 = 1.843 (BCF = 69.61)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.364E+011  hours   (9.851E+009 days)
    Half-Life from Model Lake : 2.579E+012  hours   (1.075E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       2.01e-006       0.53         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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