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ChemSpider 2D Image | 3-Demethyltrimethoprim | C13H16N4O3

3-Demethyltrimethoprim

  • Molecular FormulaC13H16N4O3
  • Average mass276.291 Da
  • Monoisotopic mass276.122253 Da
  • ChemSpider ID11217076

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

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  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

27653-69-6 [RN]
3-Demethyltrimethoprim
5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenol [German] [ACD/IUPAC Name]
5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenol [ACD/IUPAC Name]
5-[(2,4-Diamino-5-pyrimidinyl)méthyl]-2,3-diméthoxyphénol [French] [ACD/IUPAC Name]
5-[(2,4-Diimino-1,2,3,4-tetrahydro-5-pyrimidinyl)methyl]-2,3-dimethoxyphenol [German] [ACD/IUPAC Name]
5-[(2,4-Diimino-1,2,3,4-tetrahydro-5-pyrimidinyl)methyl]-2,3-dimethoxyphenol [ACD/IUPAC Name]
5-[(2,4-Diimino-1,2,3,4-tétrahydro-5-pyrimidinyl)méthyl]-2,3-diméthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 2,3-dimethoxy-5-[(1,2,3,4-tetrahydro-2,4-diimino-5-pyrimidinyl)methyl]- [ACD/Index Name]
Phenol, 5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxy- [ACD/Index Name]
More...

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

Density: 1.3±0.0 g/cm3
Boiling Point: 572.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 89.0±0.0 kJ/mol
Flash Point: 299.9±0.0 °C
Index of Refraction: 1.652
Molar Refractivity: 75.5±0.0 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.59
Polar Surface Area: 117 Å2
Polarizability: 29.9±0.0 10-24cm3
Surface Tension: 65.4±0.0 dyne/cm
Molar Volume: 206.3±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-010  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  1.311e+004
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.977E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -14.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5828
   Biowin2 (Non-Linear Model)     :   0.7779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1840  (months      )
   Biowin4 (Primary Survey Model) :   3.3577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0008
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1500
 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):  5.69E-006 Pa (4.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.527 
       Octanol/air (Koa) model:  193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7332 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  468.4
      Log Koc:  2.671 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+013  hours   (9.655E+011 days)
    Half-Life from Model Lake : 2.528E+014  hours   (1.053E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.34e-008       1.27         1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


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