Found 1 result

Search term: CXYDFTKAGIMKKB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-[6,7-Dimethoxy-2,4-dioxo-3-(tetrahydro-2-furanylmethyl)-3,4-dihydro-1(2H)-quinazolinyl]-N-(3,5-dimethoxyphenyl)acetamide | C25H29N3O8

2-[6,7-Dimethoxy-2,4-dioxo-3-(tetrahydro-2-furanylmethyl)-3,4-dihydro-1(2H)-quinazolinyl]-N-(3,5-dimethoxyphenyl)acetamide

  • Molecular FormulaC25H29N3O8
  • Average mass499.513 Da
  • Monoisotopic mass499.195465 Da
  • ChemSpider ID13120820

More details:

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

1(2H)-Quinazolineacetamide, N-(3,5-dimethoxyphenyl)-3,4-dihydro-6,7-dimethoxy-2,4-dioxo-3-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-[6,7-Dimethoxy-2,4-dioxo-3-(tetrahydro-2-furanylmethyl)-3,4-dihydro-1(2H)-chinazolinyl]-N-(3,5-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[6,7-Dimethoxy-2,4-dioxo-3-(tetrahydro-2-furanylmethyl)-3,4-dihydro-1(2H)-quinazolinyl]-N-(3,5-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[6,7-Diméthoxy-2,4-dioxo-3-(tétrahydro-2-furanylméthyl)-3,4-dihydro-1(2H)-quinazolinyl]-N-(3,5-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 129.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.67
ACD/KOC (pH 5.5): 528.05
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.67
ACD/KOC (pH 7.4): 528.05
Polar Surface Area: 116 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 379.3±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-018  (Modified Grain method)
    Subcooled liquid VP: 2E-014 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):  44.27
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -20.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9002
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7999  (months      )
   Biowin4 (Primary Survey Model) :   3.6312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3483
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3410
 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):  2.67E-012 Pa (2E-014 mm Hg)
  Log Koa (Koawin est  ): 21.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+006 
       Octanol/air (Koa) model:  2.11E+009 
   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 = 231.3217 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2253
      Log Koc:  3.353 

 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 = 0.393 (BCF = 2.47)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.747E+019  hours   (7.279E+017 days)
    Half-Life from Model Lake : 1.906E+020  hours   (7.941E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       8.2e-008        1.11         1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

Click to predict properties on the Chemicalize site


Advertisement