ChemSpider 2D Image | 4,4'-(6-Methyl-5-nitro-2,4-pyrimidinediyl)dimorpholine | C13H19N5O4

4,4'-(6-Methyl-5-nitro-2,4-pyrimidinediyl)dimorpholine

  • Molecular FormulaC13H19N5O4
  • Average mass309.321 Da
  • Monoisotopic mass309.143707 Da
  • ChemSpider ID209959

More details:

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

4,4'-(6-Methyl-5-nitro-2,4-pyrimidindiyl)dimorpholin [German] [ACD/IUPAC Name]
4,4'-(6-Methyl-5-nitro-2,4-pyrimidinediyl)dimorpholine [ACD/IUPAC Name]
4,4'-(6-Méthyl-5-nitro-2,4-pyrimidinediyl)dimorpholine [French] [ACD/IUPAC Name]
4,4'-(6-methyl-5-nitropyrimidine-2,4-diyl)dimorpholine
Morpholine, 4,4'-(6-methyl-5-nitro-2,4-pyrimidinediyl)bis- [ACD/Index Name]
105788-72-5 [RN]
4-(6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine
4-[4-METHYL-6-(MORPHOLIN-4-YL)-5-NITROPYRIMIDIN-2-YL]MORPHOLINE
4-[5-nitro-6-methyl-2-(4-morpholinyl)-4-pyrimidinyl]morpholine
4-[6-methyl-2-(morpholin-4-yl)-5-nitropyrimidin-4-yl]morpholine

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

AG-690/36630025 [DBID]
BAS 00275549 [DBID]
NSC46427 [DBID]
ZINC04705779 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 555.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 290.0±32.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): -0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.25
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 2.33
    ACD/KOC (pH 7.4): 41.02
    Polar Surface Area: 97 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 230.6±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  1022
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -9.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7553
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7442  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6291  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3631
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3741
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 10.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  0.00282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.7740 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.017 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.801E+007  hours   (3.667E+006 days)
    Half-Life from Model Lake : 9.601E+008  hours   (4.001E+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       0.000173        0.734        1000       
   Water     50              4.32e+003    1000       
   Soil      49.9            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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