ChemSpider 2D Image | 2-[2-Amino-1-(2-methoxyethyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl]-4(1H)-quinazolinone | C15H16N4O3

2-[2-Amino-1-(2-methoxyethyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl]-4(1H)-quinazolinone

  • Molecular FormulaC15H16N4O3
  • Average mass300.313 Da
  • Monoisotopic mass300.122253 Da
  • ChemSpider ID1269834

More details:

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

2-[2-Amino-1-(2-methoxyethyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl]-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[2-Amino-1-(2-methoxyethyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl]-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[2-Amino-1-(2-méthoxyéthyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl]-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-[2-Amino-1-(2-methoxyethyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl]quinazolin-4(3H)-one
4(1H)-Quinazolinone, 2-[2-amino-4,5-dihydro-1-(2-methoxyethyl)-4-oxo-1H-pyrrol-3-yl]- [ACD/Index Name]
4(3H)-quinazolinone, 2-[2-amino-4,5-dihydro-1-(2-methoxyethyl)-4-oxo-1H-pyrrol-3-yl]-
1269834-09-4 [RN]
2-[2-amino-1-(2-methoxyethyl)-4-oxo-2-pyrrolin-3-yl]-3-hydroquinazolin-4-one
2-[2-amino-1-(2-methoxyethyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl]-4(3H)-quinazolinone
2-[2-AMINO-1-(2-METHOXYETHYL)-4-OXO-5H-PYRROL-3-YL]-1H-QUINAZOLIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05162057 [DBID]
MLS000051469 [DBID]
SMR000079831 [DBID]
ZINC01748175 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 463.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.1±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 78.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.24
Polar Surface Area: 97 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 60.1±7.0 dyne/cm
Molar Volume: 205.7±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-012  (Modified Grain method)
    Subcooled liquid VP: 6.28E-010 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):  2.925e+004
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.742E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -16.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0211
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1390  (months      )
   Biowin4 (Primary Survey Model) :   3.0294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1195
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5178
 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):  8.37E-008 Pa (6.28E-010 mm Hg)
  Log Koa (Koawin est  ): 15.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.8 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9351 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  227.4
      Log Koc:  2.357 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.902E+014  hours   (2.876E+013 days)
    Half-Life from Model Lake :  7.53E+015  hours   (3.137E+014 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       3.91e-008       1.25         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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