ChemSpider 2D Image | 4-{[4-Amino-6-(cyclohexylmethoxy)-5-nitroso-2-pyrimidinyl]amino}benzamide | C18H22N6O3

4-{[4-Amino-6-(cyclohexylmethoxy)-5-nitroso-2-pyrimidinyl]amino}benzamide

  • Molecular FormulaC18H22N6O3
  • Average mass370.406 Da
  • Monoisotopic mass370.175354 Da
  • ChemSpider ID4451389

More details:






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

4-{[4-Amino-6-(cyclohexylmethoxy)-5-nitroso-2-pyrimidinyl]amino}benzamid [German] [ACD/IUPAC Name]
4-{[4-Amino-6-(cyclohexylmethoxy)-5-nitroso-2-pyrimidinyl]amino}benzamide [ACD/IUPAC Name]
4-{[4-Amino-6-(cyclohexylméthoxy)-5-nitroso-2-pyrimidinyl]amino}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitroso-2-pyrimidinyl]amino]- [ACD/Index Name]
4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE
NU-6027
ST8

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 680.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.3±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.62
ACD/KOC (pH 5.5): 393.52
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.62
ACD/KOC (pH 7.4): 393.53
Polar Surface Area: 146 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 250.2±7.0 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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-012  (Modified Grain method)
    Subcooled liquid VP: 4.05E-010 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):  10.7
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.379E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -15.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4458
   Biowin2 (Non-Linear Model)     :   0.2450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9984  (months      )
   Biowin4 (Primary Survey Model) :   3.3791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1900
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0258
 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):  5.4E-008 Pa (4.05E-010 mm Hg)
  Log Koa (Koawin est  ): 18.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.6 
       Octanol/air (Koa) model:  1.85E+006 
   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 = 226.3456 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9639
      Log Koc:  3.984 

 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 = 1.679 (BCF = 47.77)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.817E+014  hours   (1.174E+013 days)
    Half-Life from Model Lake : 3.073E+015  hours   (1.28E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       7.28e-008       1.13         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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