ChemSpider 2D Image | N-(4-Pyridinyl)-2-(3,4,4-trimethyl-1,2-dioxetan-3-yl)acetamide | C12H16N2O3

N-(4-Pyridinyl)-2-(3,4,4-trimethyl-1,2-dioxetan-3-yl)acetamide

  • Molecular FormulaC12H16N2O3
  • Average mass236.267 Da
  • Monoisotopic mass236.116089 Da
  • ChemSpider ID115564

More details:






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

1,2-Dioxetane-3-acetamide, 3,4,4-trimethyl-N-4-pyridinyl- [ACD/Index Name]
N-(4-Pyridinyl)-2-(3,4,4-trimethyl-1,2-dioxetan-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(4-Pyridinyl)-2-(3,4,4-trimethyl-1,2-dioxetan-3-yl)acetamide [ACD/IUPAC Name]
N-(4-Pyridinyl)-2-(3,4,4-triméthyl-1,2-dioxétan-3-yl)acétamide [French] [ACD/IUPAC Name]
1,2-Dioxetane-3-acetamide,3,4,4-trimethyl-N-4-pyridinyl-
110933-25-0 [RN]
3-(N-(4-Pyridino)carbamoyl)methyl-3,4,4-trimethyl-1,2-dioxetane
3-Pcmtd
N-(PYRIDIN-4-YL)-2-(3,4,4-TRIMETHYLDIOXETAN-3-YL)ACETAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 384.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.5±20.4 °C
Index of Refraction: 1.537
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 34.92
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.70
ACD/KOC (pH 7.4): 148.26
Polar Surface Area: 60 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 201.7±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-007  (Modified Grain method)
    Subcooled liquid VP: 1.79E-005 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):  559
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11002 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.154E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -10.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3228
   Biowin2 (Non-Linear Model)     :   0.0607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9844  (months      )
   Biowin4 (Primary Survey Model) :   3.3867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3211
   Biowin6 (MITI Non-Linear Model):   0.1088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3536
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 12.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7196 E-12 cm3/molecule-sec
      Half-Life =     2.876 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1784
      Log Koc:  3.251 

 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 = 0.835 (BCF = 6.832)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.744E+009  hours   (1.143E+008 days)
    Half-Life from Model Lake : 2.993E+010  hours   (1.247E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       2.51e-006       69           1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.89e+003 hr




                    

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