ChemSpider 2D Image | 2,4-Diamino-6-(3,4,5-trimethoxybenzyl)pyrimidine | C14H18N4O3

2,4-Diamino-6-(3,4,5-trimethoxybenzyl)pyrimidine

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID398567

More details:

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

2,4-Diamino-6-(3,4,5-trimethoxybenzyl)pyrimidine
2,4-Pyrimidinediamine, 6-((3,4,5-trimethoxyphenyl)methyl)-
2,4-Pyrimidinediamine, 6-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
6-(3,4,5-Trimethoxybenzyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-(3,4,5-Trimethoxybenzyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-(3,4,5-Triméthoxybenzyl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine
6-(3,4,5-Trimethoxy-benzyl)-pyrimidine-2,4-diamine
61550-88-7 [RN]
Isotrimethoprim

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

AIDS001910 [DBID]
AIDS-001910 [DBID]
ZINC00519744 [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: 529.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.1±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.50
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.70
ACD/KOC (pH 7.4): 62.74
Polar Surface Area: 106 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 231.9±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-009  (Modified Grain method)
    Subcooled liquid VP: 5.13E-007 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):  3333
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -12.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5922
   Biowin2 (Non-Linear Model)     :   0.9164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0385  (months      )
   Biowin4 (Primary Survey Model) :   3.3749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0889
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1677
 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):  6.84E-005 Pa (5.13E-007 mm Hg)
  Log Koa (Koawin est  ): 12.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  1.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4228 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  886.6
      Log Koc:  2.948 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.174E+010  hours   (1.739E+009 days)
    Half-Life from Model Lake : 4.553E+011  hours   (1.897E+010 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       8.4e-007        1.26         1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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