ChemSpider 2D Image | Diethyl 1,1'-(5-nitropyrimidine-4,6-diyl)dipiperidine-3-carboxylate | C20H29N5O6

Diethyl 1,1'-(5-nitropyrimidine-4,6-diyl)dipiperidine-3-carboxylate

  • Molecular FormulaC20H29N5O6
  • Average mass435.474 Da
  • Monoisotopic mass435.211792 Da
  • ChemSpider ID12048786

More details:

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

1,1'-(5-Nitro-4,6-pyrimidinediyl)di(3-pipéridinecarboxylate) de diéthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1,1'-(5-nitro-4,6-pyrimidinediyl)bis-, diethyl ester [ACD/Index Name]
Diethyl 1,1'-(5-nitro-4,6-pyrimidinediyl)di(3-piperidinecarboxylate) [ACD/IUPAC Name]
Diethyl 1,1'-(5-nitropyrimidine-4,6-diyl)dipiperidine-3-carboxylate
Diethyl-1,1'-(5-nitro-4,6-pyrimidindiyl)di(3-piperidincarboxylat) [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 602.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.0±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 2.94
ACD/KOC (pH 5.5): 17.67
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 92.78
ACD/KOC (pH 7.4): 557.24
Polar Surface Area: 131 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 340.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  3.35
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.053E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -12.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1730
   Biowin2 (Non-Linear Model)     :   0.1223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8380  (months      )
   Biowin4 (Primary Survey Model) :   2.9930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0374
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2678
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5853 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1223
      Log Koc:  3.087 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.278E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.700  years  
  Kb Half-Life at pH 7:      66.998  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.419 (BCF = 26.21)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.255E+010  hours   (3.44E+009 days)
    Half-Life from Model Lake : 9.006E+011  hours   (3.752E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       7.39e-006       4.79         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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