ChemSpider 2D Image | [4-(6-{[2-(2-Chlorophenoxy)ethyl]amino}-5-nitro-4-pyrimidinyl)-1-piperazinyl](2-furyl)methanone | C21H21ClN6O5

[4-(6-{[2-(2-Chlorophenoxy)ethyl]amino}-5-nitro-4-pyrimidinyl)-1-piperazinyl](2-furyl)methanone

  • Molecular FormulaC21H21ClN6O5
  • Average mass472.882 Da
  • Monoisotopic mass472.126190 Da
  • ChemSpider ID3006652

More details:

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

[4-(6-{[2-(2-Chlorophenoxy)ethyl]amino}-5-nitro-4-pyrimidinyl)-1-piperazinyl](2-furyl)methanone [ACD/IUPAC Name]
[4-(6-{[2-(2-Chlorophénoxy)éthyl]amino}-5-nitro-4-pyrimidinyl)-1-pipérazinyl](2-furyl)méthanone [French] [ACD/IUPAC Name]
[4-(6-{[2-(2-Chlorphenoxy)ethyl]amino}-5-nitro-4-pyrimidinyl)-1-piperazinyl](2-furyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-[6-[[2-(2-chlorophenoxy)ethyl]amino]-5-nitro-4-pyrimidinyl]-1-piperazinyl]-2-furanyl- [ACD/Index 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: 729.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 394.8±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 120.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2147.06
ACD/KOC (pH 5.5): 8358.39
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2224.10
ACD/KOC (pH 7.4): 8658.30
Polar Surface Area: 130 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 327.2±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-014  (Modified Grain method)
    Subcooled liquid VP: 3.66E-011 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):  24.6
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.183E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -17.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0620
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2759  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5533
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7143
 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):  4.88E-009 Pa (3.66E-011 mm Hg)
  Log Koa (Koawin est  ): 19.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  615 
       Octanol/air (Koa) model:  2.04E+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 = 126.4498 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.066E+004
      Log Koc:  4.315 

 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 = 0.776 (BCF = 5.973)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.197E+016  hours   (2.165E+015 days)
    Half-Life from Model Lake : 5.669E+017  hours   (2.362E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       5.29e-009       2.03         1000       
   Water     25.6            4.32e+003    1000       
   Soil      74.3            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.8e+003 hr

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