ChemSpider 2D Image | N'-tert-Butyl-N,N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine | C14H25N5O4

N'-tert-Butyl-N,N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine

  • Molecular FormulaC14H25N5O4
  • Average mass327.379 Da
  • Monoisotopic mass327.190643 Da
  • ChemSpider ID12033125

More details:

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

4,6-pyrimidinediamine, N6-(1,1-dimethylethyl)-N4,N4-bis(2-methoxyethyl)-5-nitro-
N'-tert-Butyl-N,N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine

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

Density: 1.2±0.0 g/cm3
Boiling Point: 484.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 74.9±0.0 kJ/mol
Flash Point: 246.5±0.0 °C
Index of Refraction: 1.563
Molar Refractivity: 88.8±0.0 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 927.04
ACD/KOC (pH 5.5): 4620.66
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 932.58
ACD/KOC (pH 7.4): 4648.27
Polar Surface Area: 105 Å2
Polarizability: 35.2±0.0 10-24cm3
Surface Tension: 49.4±0.0 dyne/cm
Molar Volume: 273.5±0.0 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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  1290
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54360 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.640E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -11.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0310
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6869  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6977  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4135
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9687
 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):  0.000489 Pa (3.67E-006 mm Hg)
  Log Koa (Koawin est  ): 12.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00613 
       Octanol/air (Koa) model:  1.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0340 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.29
      Log Koc:  1.089 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.759E+010  hours   (1.149E+009 days)
    Half-Life from Model Lake :  3.01E+011  hours   (1.254E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.01e-007       3.33         1000       
   Water     47.7            4.32e+003    1000       
   Soil      52.2            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.68e+003 hr

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