ChemSpider 2D Image | N-Cyclohexyl-2-(4-morpholinyl)-5-nitro-4,6-pyrimidinediamine | C14H22N6O3

N-Cyclohexyl-2-(4-morpholinyl)-5-nitro-4,6-pyrimidinediamine

  • Molecular FormulaC14H22N6O3
  • Average mass322.363 Da
  • Monoisotopic mass322.175354 Da
  • ChemSpider ID3827287

More details:

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

4,6-Pyrimidinediamine, N4-cyclohexyl-2-(4-morpholinyl)-5-nitro- [ACD/Index Name]
N-Cyclohexyl-2-(4-morpholinyl)-5-nitro-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(4-morpholinyl)-5-nitro-4,6-pyrimidinediamine [ACD/IUPAC Name]
N-Cyclohexyl-2-(4-morpholinyl)-5-nitro-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
N-cyclohexyl-2-(morpholin-4-yl)-5-nitropyrimidine-4,6-diamine
(6-amino-2-morpholin-4-yl-5-nitropyrimidin-4-yl)cyclohexylamine
4-N-cyclohexyl-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
585551-69-5 [RN]
N-Cyclohexyl-2-morpholin-4-yl-5-nitro-pyrimidine-4,6-diamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 602.0±65.0 °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: 317.9±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 247.16
ACD/KOC (pH 5.5): 1778.27
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.24
ACD/KOC (pH 7.4): 1843.55
Polar Surface Area: 122 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 75.1±3.0 dyne/cm
Molar Volume: 235.3±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-007 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):  64.77
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  408.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7311
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7838  (months      )
   Biowin4 (Primary Survey Model) :   2.7598  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6433
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3064
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.1800 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.908 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.59
      Log Koc:  1.843 

 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 = 1.235 (BCF = 17.18)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.917E+008  hours   (4.132E+007 days)
    Half-Life from Model Lake : 1.082E+010  hours   (4.508E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       6.84e-005       0.83         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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