ChemSpider 2D Image | 1-acetoxy-3-carbamoyl-2,2,5,5-tetramethylpyrrolidine | C11H20N2O3

1-acetoxy-3-carbamoyl-2,2,5,5-tetramethylpyrrolidine

  • Molecular FormulaC11H20N2O3
  • Average mass228.288 Da
  • Monoisotopic mass228.147400 Da
  • ChemSpider ID8013207

More details:






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

1-Acetoxy-2,2,5,5-tetramethyl-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-Acetoxy-2,2,5,5-tetramethyl-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-Acétoxy-2,2,5,5-tétraméthyl-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-acetoxy-3-carbamoyl-2,2,5,5-tetramethylpyrrolidine
3-Pyrrolidinecarboxamide, 1-(acetyloxy)-2,2,5,5-tetramethyl- [ACD/Index Name]
137052-08-5 [RN]
1-ACETOXY-3-CARBAMOYL,2,2,5,5-TETRAMETHYLPYRROLIDINE
http:////www.amadischem.com/proen/514314/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 346.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.5±28.7 °C
Index of Refraction: 1.504
Molar Refractivity: 60.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.91
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 45.91
Polar Surface Area: 73 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 203.9±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  4789
       log Kow used: -0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.115E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -10.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4812
   Biowin2 (Non-Linear Model)     :   0.2713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2162  (months      )
   Biowin4 (Primary Survey Model) :   3.4169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3291
   Biowin6 (MITI Non-Linear Model):   0.1018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8787
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 9.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.00199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.9875 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  135.6
      Log Koc:  2.132 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.580E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.192  days   
  Kb Half-Life at pH 7:     121.922  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+009  hours   (4.636E+007 days)
    Half-Life from Model Lake : 1.214E+010  hours   (5.058E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.33e-006       3.52         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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