ChemSpider 2D Image | Epiroprim | C19H23N5O2

Epiroprim

  • Molecular FormulaC19H23N5O2
  • Average mass353.418 Da
  • Monoisotopic mass353.185181 Da
  • ChemSpider ID62143

More details:

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

2,4-Pyrimidinediamine, 5-[[3,5-diethoxy-4-(1H-pyrrol-1-yl)phenyl]methyl]- [ACD/Index Name]
5-[3,5-Diethoxy-4-(1H-pyrrol-1-yl)benzyl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-[3,5-Diethoxy-4-(1H-pyrrol-1-yl)benzyl]-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-[3,5-Diéthoxy-4-(1H-pyrrol-1-yl)benzyl]-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-[3,5-Diethoxy-4-(1H-pyrrol-1-yl)benzyl]pyrimidine-2,4-diamine
73090-70-7 [RN]
9G69D95443
Epiroprim [INN]
tcmdc-137295
[2-amino-5-(3,5-diethoxy-4-pyrrol-1-yl-benzyl)pyrimidin-4-yl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4911 [DBID]
AIDS007391 [DBID]
AIDS-007391 [DBID]
BRN 4273487 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.761080694 GlaxoSmithKline Malaria Set

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

Density: 1.3±0.1 g/cm3
Boiling Point: 626.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.7±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 98.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 2.70
ACD/KOC (pH 5.5): 29.39
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 46.59
ACD/KOC (pH 7.4): 506.74
Polar Surface Area: 101 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 277.9±7.0 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) =  3.01
    Log Kow (Exper. database match) =  2.89
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-011  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  20.1
       log Kow used: 2.89 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.556 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 :   4.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.195E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (exp database)
  Log Kaw used:  -15.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4303
   Biowin2 (Non-Linear Model)     :   0.3208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9572  (months      )
   Biowin4 (Primary Survey Model) :   3.2068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1627
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2605
 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):  6.08E-007 Pa (4.56E-009 mm Hg)
  Log Koa (Koawin est  ): 18.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93 
       Octanol/air (Koa) model:  1.07E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2808 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.015E+004
      Log Koc:  4.304 

 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 = 1.525 (BCF = 33.52)
       log Kow used: 2.89 (expkow database)

 Volatilization from Water:
    Henry LC:  4.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.53E+014  hours   (1.054E+013 days)
    Half-Life from Model Lake :  2.76E+015  hours   (1.15E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       6.6e-009        1.2          1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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