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Search term: C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 5-[(1E)-2-(2-Methoxyphenyl)-1-propen-1-yl]furo[2,3-d]pyrimidine-2,4-diamine | C16H16N4O2

5-[(1E)-2-(2-Methoxyphenyl)-1-propen-1-yl]furo[2,3-d]pyrimidine-2,4-diamine

  • Molecular FormulaC16H16N4O2
  • Average mass296.324 Da
  • Monoisotopic mass296.127319 Da
  • ChemSpider ID4978574

  • Double-bond stereo - Double-bond stereo

More details:

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

5-[(1E)-2-(2-Methoxyphenyl)-1-propen-1-yl]furo[2,3-d]pyrimidin-2,4-diamin [German] [ACD/IUPAC Name]
5-[(1E)-2-(2-Methoxyphenyl)-1-propen-1-yl]furo[2,3-d]pyrimidine-2,4-diamine [ACD/IUPAC Name]
5-[(1E)-2-(2-Méthoxyphényl)-1-propén-1-yl]furo[2,3-d]pyrimidine-2,4-diamine [French] [ACD/IUPAC Name]
5-[(1e)-2-(2-Methoxyphenyl)prop-1-En-1-Yl]furo[2,3-D]pyrimidine-2,4-Diamine
Furo[2,3-d]pyrimidine-2,4-diamine, 5-[(1E)-2-(2-methoxyphenyl)-1-propen-1-yl]- [ACD/Index Name]
2,4-diaminofuro[2,3-d]pyrimidine, 1a
Furo[2,3-d]pyrimidine-2,4-diamine, 5-[(1E)-2-(2-methoxyphenyl)-1-propenyl]-

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

AIDS078817 [DBID]
AIDS-078817 [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: 534.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.3±32.9 °C
Index of Refraction: 1.717
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 25.34
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 35.71
ACD/KOC (pH 7.4): 420.34
Polar Surface Area: 100 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 224.4±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  9.336
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.808 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 :   2.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.181E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -10.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2709
   Biowin2 (Non-Linear Model)     :   0.0593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2163  (months      )
   Biowin4 (Primary Survey Model) :   3.2806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2415
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2514
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 14.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.0828 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.997 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.464E+004
      Log Koc:  4.650 

 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 = 2.131 (BCF = 135.3)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.761E+009  hours   (1.567E+008 days)
    Half-Life from Model Lake : 4.103E+010  hours   (1.709E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       1.52e-005       0.14         1000       
   Water     8.93            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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