ChemSpider 2D Image | 6,7-Dimethoxy-4-{8-[(4-methyl-1-piperazinyl)sulfonyl]-3,4-dihydro-2(1H)-isoquinolinyl}quinazoline | C24H29N5O4S

6,7-Dimethoxy-4-{8-[(4-methyl-1-piperazinyl)sulfonyl]-3,4-dihydro-2(1H)-isoquinolinyl}quinazoline

  • Molecular FormulaC24H29N5O4S
  • Average mass483.583 Da
  • Monoisotopic mass483.194031 Da
  • ChemSpider ID9823460

More details:

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

6,7-Dimethoxy-4-{8-[(4-methyl-1-piperazinyl)sulfonyl]-3,4-dihydro-2(1H)-isochinolinyl}chinazolin [German] [ACD/IUPAC Name]
6,7-Diméthoxy-4-{8-[(4-méthyl-1-pipérazinyl)sulfonyl]-3,4-dihydro-2(1H)-isoquinoléinyl}quinazoline [French] [ACD/IUPAC Name]
6,7-Dimethoxy-4-{8-[(4-methyl-1-piperazinyl)sulfonyl]-3,4-dihydro-2(1H)-isoquinolinyl}quinazoline [ACD/IUPAC Name]
6,7-Dimethoxy-4-{8-[(4-Methylpiperazin-1-Yl)sulfonyl]-3,4-Dihydroisoquinolin-2(1h)-Yl}quinazoline
Quinazoline, 4-[3,4-dihydro-8-[(4-methyl-1-piperazinyl)sulfonyl]-2(1H)-isoquinolinyl]-6,7-dimethoxy- [ACD/Index Name]
4-[3,4-DIHYDRO-8-[(4-METHYL-1-PIPERAZINYL)SULFONYL]-2(1H)-ISOQUINOLINYL]-6,7-DIMETHOXY QUINAZOLINE
6,7-dimethoxy-4-(8-((4-methylpiperazin-1-yl)sulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl)quinazoline
862777-52-4 [RN]
Quinazoline, 4-[3,4-dihydro-8-[(4-methyl-1-piperazinyl)sulfonyl]-2(1H)-isoquinolinyl]-6,7-dimethoxy
Quinazoline,4-[3,4-dihydro-8-[(4-methyl-1-piperazinyl)sulfonyl]-2(1H)-isoquinolinyl]-6,7-dimethoxy-

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

227 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.5±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 130.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.34
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 18.77
ACD/KOC (pH 7.4): 244.64
Polar Surface Area: 96 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 366.5±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  46.09
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.142E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -16.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3706
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5047  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7283  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3232
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5433
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 18.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  1.95E+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 = 578.8407 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.304 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   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    :  1.303E+005
      Log Koc:  5.115 

 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 = 1.378 (BCF = 23.86)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.36E+014  hours   (3.484E+013 days)
    Half-Life from Model Lake : 9.121E+015  hours   (3.8E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       4.21e-007       0.285        1000       
   Water     9.5             4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  0.131           3.89e+004    0          
     Persistence Time: 5.47e+003 hr

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