ChemSpider 2D Image | Quinazosin | C17H23N5O2

Quinazosin

  • Molecular FormulaC17H23N5O2
  • Average mass329.397 Da
  • Monoisotopic mass329.185181 Da
  • ChemSpider ID25577

More details:

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

15793-38-1 [RN]
2-(4-Allyl-1-piperazinyl)-6,7-dimethoxy-4-chinazolinamin [German] [ACD/IUPAC Name]
2-(4-Allyl-1-piperazinyl)-6,7-dimethoxy-4-quinazolinamine [ACD/IUPAC Name]
2-(4-Allyl-1-pipérazinyl)-6,7-diméthoxy-4-quinazolinamine [French] [ACD/IUPAC Name]
2-(4-Allylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
4-Quinazolinamine, 6,7-dimethoxy-2-[4-(2-propen-1-yl)-1-piperazinyl]- [ACD/Index Name]
6,7-Dimethoxy-2-[4-(2-propenyl)-1-piperazinyl]-4-quinazolinamine
CP 11332-1
Quinazosin [Wiki]
[2-(4-allylpiperazin-1-yl)-6,7-dimethoxy-quinazolin-4-yl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2321 [DBID]
436XK6QFMR [DBID]
UNII:436XK6QFMR [DBID]
UNII-436XK6QFMR [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.9±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.37
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.09
ACD/KOC (pH 7.4): 136.10
Polar Surface Area: 77 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 272.8±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-007 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):  878.7
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1215.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.484E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -12.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2103
   Biowin2 (Non-Linear Model)     :   0.0286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7104  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0406
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2600
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 14.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.3815 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.297 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8887
      Log Koc:  3.949 

 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 = 1.085 (BCF = 12.16)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.402E+011  hours   (5.841E+009 days)
    Half-Life from Model Lake : 1.529E+012  hours   (6.372E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       2.72e-007       0.72         1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr

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