ChemSpider 2D Image | 2-amino-6-{[(4-nitrophenyl)(prop-2-yn-1-yl)amino]methyl}quinazolin-4-ol | C18H15N5O3

2-amino-6-{[(4-nitrophenyl)(prop-2-yn-1-yl)amino]methyl}quinazolin-4-ol

  • Molecular FormulaC18H15N5O3
  • Average mass349.343 Da
  • Monoisotopic mass349.117493 Da
  • ChemSpider ID57012

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

2-Amino-6-{[(4-nitrophenyl)(2-propin-1-yl)amino]methyl}-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-Amino-6-{[(4-nitrophenyl)(2-propyn-1-yl)amino]methyl}-4(1H)-quinazolinone [ACD/IUPAC Name]
2-Amino-6-{[(4-nitrophényl)(2-propyn-1-yl)amino]méthyl}-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-amino-6-{[(4-nitrophenyl)(prop-2-yn-1-yl)amino]methyl}quinazolin-4-ol
4(1H)-Quinazolinone, 2-amino-6-[[(4-nitrophenyl)-2-propyn-1-ylamino]methyl]- [ACD/Index Name]
123685-36-9 [RN]
2-Amino-6-(((4-nitrophenyl)(prop-2-yn-1-yl)amino)methyl)quinazolin-4(3H)-one
2-Amino-6-(((4-nitrophenyl)-2-propynylamino)methyl)-4(3H)quinazolinone
2-Amino-6-{[(4-nitro-phenyl)-prop-2-ynyl-amino]-methyl}-3H-quinazolin-4-one
4(1H)-Quinazolinone, 2-amino-6-(((4-nitrophenyl)-2-propynylamino)methyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PD 130883 [DBID]
PD-130883 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 616.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.6±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 96.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.92
ACD/KOC (pH 5.5): 611.59
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.12
ACD/KOC (pH 7.4): 613.82
Polar Surface Area: 117 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 255.5±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-014  (Modified Grain method)
    Subcooled liquid VP: 2.32E-011 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):  60.66
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.743E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -17.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1628
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8678  (months      )
   Biowin4 (Primary Survey Model) :   2.8389  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3800
 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):  3.09E-009 Pa (2.32E-011 mm Hg)
  Log Koa (Koawin est  ): 20.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  970 
       Octanol/air (Koa) model:  3.31E+007 
   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 = 111.0650 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 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    :  2.24E+005
      Log Koc:  5.350 

 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 = 1.115 (BCF = 13.03)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.637E+016  hours   (1.099E+015 days)
    Half-Life from Model Lake : 2.877E+017  hours   (1.199E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       1.81e-008       2.31         1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr




                    

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