ChemSpider 2D Image | 5-Nitro-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-4,6-pyrimidinediamine | C13H21N5O2

5-Nitro-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-4,6-pyrimidinediamine

  • Molecular FormulaC13H21N5O2
  • Average mass279.338 Da
  • Monoisotopic mass279.169525 Da
  • ChemSpider ID5422360

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4,6-Pyrimidinediamine, 5-nitro-N4-[(1S,5R)-3,3,5-trimethylcyclohexyl]- [ACD/Index Name]
5-Nitro-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
5-Nitro-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-4,6-pyrimidinediamine [ACD/IUPAC Name]
5-Nitro-N-[(1S,5R)-3,3,5-triméthylcyclohexyl]-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]

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

ZINC03912543 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.8±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1496.45
ACD/KOC (pH 5.5): 6516.96
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1499.58
ACD/KOC (pH 7.4): 6530.62
Polar Surface Area: 110 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 230.4±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-012 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):  2.232e+004
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.561E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -21.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0374
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0976  (months      )
   Biowin4 (Primary Survey Model) :   3.0731  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2854
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1068
 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):  1.35E-010 Pa (1.01E-012 mm Hg)
  Log Koa (Koawin est  ): 21.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+004 
       Octanol/air (Koa) model:  1.09E+009 
   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 =  35.1037 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.656 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    :  988.8
      Log Koc:  2.995 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.642E+020  hours   (1.101E+019 days)
    Half-Life from Model Lake : 2.883E+021  hours   (1.201E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.23e-011       7.31         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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