ChemSpider 2D Image | Nifekalant | C19H27N5O5

Nifekalant

  • Molecular FormulaC19H27N5O5
  • Average mass405.448 Da
  • Monoisotopic mass405.201233 Da
  • ChemSpider ID4331

More details:

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

130636-43-0 [RN]
2,4(1H,3H)-Pyrimidinedione, 6-[[2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl]amino]-1,3-dimethyl- [ACD/Index Name]
5VZ7GZM43E
6-((2-((2-Hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
6-((2-((2-Hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyluracil
6-((2-((2-hydroxyethyl)(3-(p-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyl-uracil
6-({2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
6-[(2-{(2-Hydroxyethyl)[3-(4-nitrophenyl)propyl]amino}ethyl)amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-[(2-{(2-Hydroxyethyl)[3-(4-nitrophenyl)propyl]amino}ethyl)amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-[(2-{(2-Hydroxyéthyl)[3-(4-nitrophényl)propyl]amino}éthyl)amino]-1,3-diméthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7478 [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: 597.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 315.4±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.48
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.30
Polar Surface Area: 122 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 306.5±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-017  (Modified Grain method)
    Subcooled liquid VP: 3.05E-014 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):  488.1
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3547.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.875E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -19.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4114
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9883  (months      )
   Biowin4 (Primary Survey Model) :   2.9706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2914
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7230
 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):  4.07E-012 Pa (3.05E-014 mm Hg)
  Log Koa (Koawin est  ): 19.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+005 
       Octanol/air (Koa) model:  1.48E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.1290 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1061
      Log Koc:  3.026 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+018  hours   (4.386E+016 days)
    Half-Life from Model Lake : 1.148E+019  hours   (4.785E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.95e-007       1.32         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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