ChemSpider 2D Image | Tetroxoprim | C16H22N4O4

Tetroxoprim

  • Molecular FormulaC16H22N4O4
  • Average mass334.370 Da
  • Monoisotopic mass334.164093 Da
  • ChemSpider ID58910

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2,4-Diamino-5-[3,5-dimethoxy-4-(2-methoxyethoxy)benzyl]pyrimidine
2,4-Pyrimidinediamine, 5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]- [ACD/Index Name]
258-789-4 [EINECS]
3814
5-[3,5-Dimethoxy-4-(2-methoxyethoxy)benzyl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-[3,5-Dimethoxy-4-(2-methoxyethoxy)benzyl]-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-[3,5-Diméthoxy-4-(2-méthoxyéthoxy)benzyl]-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-[3,5-Dimethoxy-4-(2-methoxyethoxy)benzyl]pyrimidine-2,4-diamine
53808-87-0 [RN]
5R6712AY0K
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS009795 [DBID]
AIDS-009795 [DBID]
BRN 4271695 [DBID]
He 781 [DBID]
  • Experimental Physico-chemical Properties

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 564.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 294.9±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.01
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 56.12
Polar Surface Area: 115 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 271.2±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) =  0.45
    Log Kow (Exper. database match) =  0.56
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-009  (Modified Grain method)
    MP  (exp database):  154 deg C
    Subcooled liquid VP: 6.75E-008 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):  2557
       log Kow used: 0.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2650 mg/L (30 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.72 mg/L
    Wat Sol (Exper. database match) =  2650.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.609E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (exp database)
  Log Kaw used:  -13.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2239
   Biowin2 (Non-Linear Model)     :   0.1596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9325  (months      )
   Biowin4 (Primary Survey Model) :   3.3016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0582
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0376
 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):  9E-006 Pa (6.75E-008 mm Hg)
  Log Koa (Koawin est  ): 14.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  58.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.4384 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309
      Log Koc:  2.490 

 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: 0.56 (expkow database)

 Volatilization from Water:
    Henry LC:  3.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.886E+012  hours   (1.202E+011 days)
    Half-Life from Model Lake : 3.148E+013  hours   (1.312E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.31e-008       1.18         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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