ChemSpider 2D Image | THIOQUINAPIPERIFIL | C24H28N6OS

THIOQUINAPIPERIFIL

  • Molecular FormulaC24H28N6OS
  • Average mass448.584 Da
  • Monoisotopic mass448.204529 Da
  • ChemSpider ID8003817

More details:

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

220060-39-9 [RN]
2H-Imidazo[4,5-g]quinazoline-2-thione, 3-ethyl-1,3-dihydro-8-[[[2-[4-(hydroxymethyl)-1-piperidinyl]phenyl]methyl]amino]- [ACD/Index Name]
3-Ethyl-8-({2-[4-(hydroxymethyl)-1-piperidinyl]benzyl}amino)-1,3-dihydro-2H-imidazo[4,5-g]chinazolin-2-thion [German] [ACD/IUPAC Name]
3-Ethyl-8-({2-[4-(hydroxymethyl)-1-piperidinyl]benzyl}amino)-1,3-dihydro-2H-imidazo[4,5-g]quinazoline-2-thione [ACD/IUPAC Name]
3-Éthyl-8-({2-[4-(hydroxyméthyl)-1-pipéridinyl]benzyl}amino)-1,3-dihydro-2H-imidazo[4,5-g]quinazoline-2-thione [French] [ACD/IUPAC Name]
THIOQUINAPIPERIFIL
2H-Imidazo[4,5-g]quinazoline-2-thione,3-ethyl-1,3-dihydro-8-[[[2-[4-(hydroxymethyl)-1-piperidinyl]phenyl]methyl]amino]-
3-ETHYL-8-[({2-[4-(HYDROXYMETHYL)PIPERIDIN-1-YL]PHENYL}METHYL)AMINO]-1H,2H,3H-IMIDAZO[4,5-G]QUINAZOLINE-2-THIONE
3-ETHYL-8-[({2-[4-(HYDROXYMETHYL)PIPERIDIN-1-YL]PHENYL}METHYL)AMINO]-1H-IMIDAZO[4,5-G]QUINAZOLINE-2-THIONE
3-ethyl-8-[[2-(4-methylol-1-piperidyl)benzyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91GSL5I3VO [DBID]
UNII:91GSL5I3VO [DBID]
UNII-91GSL5I3VO [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: 676.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 363.0±34.3 °C
Index of Refraction: 1.739
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 109 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 83.9±5.0 dyne/cm
Molar Volume: 324.1±5.0 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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-019  (Modified Grain method)
    Subcooled liquid VP: 6.12E-016 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):  0.4347
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002569 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.378E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -18.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4639
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9239  (months      )
   Biowin4 (Primary Survey Model) :   3.1390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3847
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0952
 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):  8.16E-014 Pa (6.12E-016 mm Hg)
  Log Koa (Koawin est  ): 22.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E+007 
       Octanol/air (Koa) model:  5.41E+009 
   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 = 428.0548 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.991 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.256E+004
      Log Koc:  4.099 

 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 = 1.845 (BCF = 70.04)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.898E+016  hours   (3.291E+015 days)
    Half-Life from Model Lake : 8.616E+017  hours   (3.59E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.000226        0.6          1000       
   Water     8.35            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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