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Search term: MF = 'C_{17}H_{18}N_{4}O_{4}'
ChemSpider 2D Image | 5-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione | C17H18N4O4

5-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione

  • Molecular FormulaC17H18N4O4
  • Average mass342.349 Da
  • Monoisotopic mass342.132813 Da
  • ChemSpider ID4985765

More details:

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

2-Amino-5,8-dihydro-5-[3-methoxy-4-(2-propen-1-yloxy)phenyl]pyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
5-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-5,8-dihydropyrido[2,3-d]pyrimidin-4,7(1H,6H)-dion [German] [ACD/IUPAC Name]
5-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione [ACD/IUPAC Name]
5-[4-(Allyloxy)-3-méthoxyphényl]-2-amino-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione [French] [ACD/IUPAC Name]
878437-15-1 [RN]
Pyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione, 2-amino-5,8-dihydro-5-[3-methoxy-4-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
2-Amino-5-(3-methoxy-4-prop-2-enoxyphenyl)-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
2-amino-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
2-amino-5-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione
5-[4-(allyloxy)-3-methoxyphenyl]-2-amino-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13477132 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.06
ACD/KOC (pH 5.5): 77.55
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.06
ACD/KOC (pH 7.4): 77.57
Polar Surface Area: 115 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 237.4±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-015  (Modified Grain method)
    Subcooled liquid VP: 2.78E-012 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):  847
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0652e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -15.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1132
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1973  (months      )
   Biowin4 (Primary Survey Model) :   3.6449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3137
   Biowin6 (MITI Non-Linear Model):   0.0807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1376
 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):  3.71E-010 Pa (2.78E-012 mm Hg)
  Log Koa (Koawin est  ): 15.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+003 
       Octanol/air (Koa) model:  373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.7113 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.769E+004
      Log Koc:  4.248 

 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.988E+014  hours   (8.282E+012 days)
    Half-Life from Model Lake : 2.168E+015  hours   (9.035E+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       4.17e-005       1.19         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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