ChemSpider 2D Image | Wnt Agonist I | C19H18N4O3

Wnt Agonist I

  • Molecular FormulaC19H18N4O3
  • Average mass350.371 Da
  • Monoisotopic mass350.137878 Da
  • ChemSpider ID9385347

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

2,4-Pyrimidinediamine, N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)- [ACD/Index Name]
853220-52-7 [RN]
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
N4-(1,3-Benzodioxol-5-ylméthyl)-6-(3-méthoxyphényl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
Wnt Agonist I
2,4-Pyrimidinediamine, N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-
2-Amino-4-(3,4-(methylenedioxy)benzylamino)-6-(3-methoxyphenyl)pyrimidine
2-Amino-4-[[3,4-(methylenedioxy)benzyl]amino]-6-(3-methoxyphenyl)pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 623.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.8±34.3 °C
Index of Refraction: 1.684
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 15.09
ACD/KOC (pH 5.5): 115.39
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 177.22
ACD/KOC (pH 7.4): 1355.42
Polar Surface Area: 92 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 258.8±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-011  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  23.85
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45894 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.583E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -13.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5090
   Biowin2 (Non-Linear Model)     :   0.7240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9806  (months      )
   Biowin4 (Primary Survey Model) :   3.3568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0297
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1559
 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):  8.15E-007 Pa (6.11E-009 mm Hg)
  Log Koa (Koawin est  ): 16.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68 
       Octanol/air (Koa) model:  3.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.7036 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.69E+004
      Log Koc:  4.228 

 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 = 1.475 (BCF = 29.86)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.057E+011  hours   (3.774E+010 days)
    Half-Life from Model Lake : 9.881E+012  hours   (4.117E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       1.38e-006       1.21         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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