ChemSpider 2D Image | 2-(Cyclopropylamino)-2-oxoethyl 2-ethoxynicotinate | C13H16N2O4

2-(Cyclopropylamino)-2-oxoethyl 2-ethoxynicotinate

  • Molecular FormulaC13H16N2O4
  • Average mass264.277 Da
  • Monoisotopic mass264.110992 Da
  • ChemSpider ID1742720

More details:

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

2-(Cyclopropylamino)-2-oxoethyl 2-ethoxynicotinate [ACD/IUPAC Name]
2-(Cyclopropylamino)-2-oxoethyl-2-ethoxynicotinat [German] [ACD/IUPAC Name]
2-Éthoxynicotinate de 2-(cyclopropylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-ethoxy-, 2-(cyclopropylamino)-2-oxoethyl ester [ACD/Index Name]

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

ZINC03214451 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 484.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 247.1±25.9 °C
Index of Refraction: 1.550
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.16
ACD/KOC (pH 5.5): 79.30
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 79.32
Polar Surface Area: 78 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 209.9±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  1173
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1935e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -11.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9834
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9592  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7338
   Biowin6 (MITI Non-Linear Model):   0.6623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7447
 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):  0.000336 Pa (2.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00893 
       Octanol/air (Koa) model:  2.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.244 
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4105 E-12 cm3/molecule-sec
      Half-Life =     0.742 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.4
      Log Koc:  1.931 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.404 (BCF = 2.537)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+010  hours   (6.643E+008 days)
    Half-Life from Model Lake : 1.739E+011  hours   (7.247E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       9.94e-007       17.8         1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site


Advertisement