ChemSpider 2D Image | N'-[2-(3,4-Dimethoxyphenyl)ethyl]-N,N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine | C20H29N5O6

N'-[2-(3,4-Dimethoxyphenyl)ethyl]-N,N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine

  • Molecular FormulaC20H29N5O6
  • Average mass435.474 Da
  • Monoisotopic mass435.211792 Da
  • ChemSpider ID12034553

More details:

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

4,6-pyrimidinediamine, N6-[2-(3,4-dimethoxyphenyl)ethyl]-N4,N4-bis(2-methoxyethyl)-5-nitro-
N'-[2-(3,4-Dimethoxyphenyl)ethyl]-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±0.1 g/cm3
Boiling Point: 621.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.9±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 900.07
ACD/KOC (pH 5.5): 4528.45
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 902.39
ACD/KOC (pH 7.4): 4540.11
Polar Surface Area: 124 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 349.1±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-011  (Modified Grain method)
    Subcooled liquid VP: 3.66E-009 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):  108.7
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  283.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -15.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5801
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4690  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3942
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5810
 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):  4.88E-007 Pa (3.66E-009 mm Hg)
  Log Koa (Koawin est  ): 17.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15 
       Octanol/air (Koa) model:  2.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2453 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.9
      Log Koc:  2.064 

 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 = 0.408 (BCF = 2.557)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.983E+014  hours   (8.264E+012 days)
    Half-Life from Model Lake : 2.164E+015  hours   (9.016E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.55e-008       1.88         1000       
   Water     38.8            4.32e+003    1000       
   Soil      61.1            8.64e+003    1000       
   Sediment  0.0983          3.89e+004    0          
     Persistence Time: 2e+003 hr

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