ChemSpider 2D Image | N~2~,N~2~-Dimethyl-6-(4-morpholinyl)-5-nitro-2,4-pyrimidinediamine | C10H16N6O3

N2,N2-Dimethyl-6-(4-morpholinyl)-5-nitro-2,4-pyrimidinediamine

  • Molecular FormulaC10H16N6O3
  • Average mass268.272 Da
  • Monoisotopic mass268.128387 Da
  • ChemSpider ID3109902

More details:






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

2,4-Pyrimidinediamine, N2,N2-dimethyl-6-(4-morpholinyl)-5-nitro- [ACD/Index Name]
N2,N2-Dimethyl-6-(4-morpholinyl)-5-nitro-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N2,N2-Dimethyl-6-(4-morpholinyl)-5-nitro-2,4-pyrimidinediamine [ACD/IUPAC Name]
N2,N2-Diméthyl-6-(4-morpholinyl)-5-nitro-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
N2,N2-dimethyl-6-(morpholin-4-yl)-5-nitropyrimidine-2,4-diamine
(4-amino-6-morpholin-4-yl-5-nitropyrimidin-2-yl)dimethylamine
2-N,2-N-dimethyl-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
673454-34-7 [RN]
c10h16n6o3
N*2*,N*2*-Dimethyl-6-morpholin-4-yl-5-nitro-pyrimidine-2,4-diamine

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

ZINC05217962 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 530.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.5±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 10.29
ACD/KOC (pH 5.5): 164.10
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.48
ACD/KOC (pH 7.4): 246.89
Polar Surface Area: 113 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 74.4±3.0 dyne/cm
Molar Volume: 191.3±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-007  (Modified Grain method)
    Subcooled liquid VP: 3.93E-006 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):  3947
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -9.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6768
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7835  (months      )
   Biowin4 (Primary Survey Model) :   2.6582  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5197
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7020
 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):  0.000524 Pa (3.93E-006 mm Hg)
  Log Koa (Koawin est  ): 10.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00573 
       Octanol/air (Koa) model:  0.00308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.3486 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.767 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.86
      Log Koc:  1.276 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.991E+007  hours   (3.33E+006 days)
    Half-Life from Model Lake : 8.718E+008  hours   (3.632E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000166        0.926        1000       
   Water     45.4            1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  0.0937          1.3e+004     0          
     Persistence Time: 1.24e+003 hr




                    

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