ChemSpider 2D Image | Ethyl 4-[(6-{[2-(dimethylamino)-2-oxoethyl]amino}-5-nitro-4-pyrimidinyl)amino]-1-piperidinecarboxylate | C16H25N7O5

Ethyl 4-[(6-{[2-(dimethylamino)-2-oxoethyl]amino}-5-nitro-4-pyrimidinyl)amino]-1-piperidinecarboxylate

  • Molecular FormulaC16H25N7O5
  • Average mass395.414 Da
  • Monoisotopic mass395.191711 Da
  • ChemSpider ID2973868

More details:

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

1-Piperidinecarboxylic acid, 4-[[6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-4-pyrimidinyl]amino]-, ethyl ester [ACD/Index Name]
4-[(6-{[2-(Diméthylamino)-2-oxoéthyl]amino}-5-nitro-4-pyrimidinyl)amino]-1-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(6-{[2-(dimethylamino)-2-oxoethyl]amino}-5-nitro-4-pyrimidinyl)amino]-1-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[(6-{[2-(dimethylamino)-2-oxoethyl]amino}-5-nitro-4-pyrimidinyl)amino]-1-piperidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 639.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.6±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 101.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.81
ACD/KOC (pH 5.5): 512.07
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.85
ACD/KOC (pH 7.4): 512.55
Polar Surface Area: 146 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 71.9±3.0 dyne/cm
Molar Volume: 288.2±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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.27E-009 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):  163.3
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0668e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.595E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -16.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0764
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7849  (months      )
   Biowin4 (Primary Survey Model) :   3.3512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6844
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2243
 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):  4.36E-007 Pa (3.27E-009 mm Hg)
  Log Koa (Koawin est  ): 16.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88 
       Octanol/air (Koa) model:  2.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3884 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  569.4
      Log Koc:  2.755 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.265E+015  hours   (1.777E+014 days)
    Half-Life from Model Lake : 4.652E+016  hours   (1.938E+015 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       1.3e-009        3.32         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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