ChemSpider 2D Image | 2-{2-Amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4,5-dihydro-1H-pyrrol-3-yl}-4(1H)-quinazolinone | C22H22N4O4

2-{2-Amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4,5-dihydro-1H-pyrrol-3-yl}-4(1H)-quinazolinone

  • Molecular FormulaC22H22N4O4
  • Average mass406.435 Da
  • Monoisotopic mass406.164093 Da
  • ChemSpider ID919345

More details:

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

2-{2-Amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4,5-dihydro-1H-pyrrol-3-yl}-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-{2-Amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4,5-dihydro-1H-pyrrol-3-yl}-4(1H)-quinazolinone [ACD/IUPAC Name]
2-{2-Amino-1-[2-(3,4-diméthoxyphényl)éthyl]-4-oxo-4,5-dihydro-1H-pyrrol-3-yl}-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-{2-Amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4,5-dihydro-1H-pyrrol-3-yl}quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-[2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dihydro-4-oxo-1H-pyrrol-3-yl]- [ACD/Index Name]
2-(2-amino-1-(3,4-dimethoxyphenethyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl)quinazolin-4(3H)-one
2-[5-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-2H-pyrrol-4-yl]-1H-quinazolin-4-one
2-{2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-pyrrolin-3-yl}-3-hydroquinazolin-4-one
2-{2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4,5-dihydro-1H-pyrrol-3-yl}-4(3H)-quinazolinone
451516-21-5 [RN]

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

BAS 05162059 [DBID]
MLS000051642 [DBID]
SMR000080185 [DBID]
ZINC00790670 [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: 1.666
Molar Refractivity: 109.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 5.98
ACD/KOC (pH 5.5): 124.16
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.03
ACD/KOC (pH 7.4): 125.03
Polar Surface Area: 106 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 295.3±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-016  (Modified Grain method)
    Subcooled liquid VP: 9.35E-013 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):  160.7
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4904.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.258E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -17.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5942
   Biowin2 (Non-Linear Model)     :   0.2383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7221  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1263
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4181
 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):  1.25E-010 Pa (9.35E-013 mm Hg)
  Log Koa (Koawin est  ): 19.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+004 
       Octanol/air (Koa) model:  4.75E+006 
   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 = 225.4091 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.556E+004
      Log Koc:  4.408 

 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 = 0.418 (BCF = 2.618)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.316E+016  hours   (1.381E+015 days)
    Half-Life from Model Lake : 3.617E+017  hours   (1.507E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.97e-007       1.13         1000       
   Water     38.6            4.32e+003    1000       
   Soil      61.3            8.64e+003    1000       
   Sediment  0.0982          3.89e+004    0          
     Persistence Time: 2.01e+003 hr

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