ChemSpider 2D Image | 3-[3-(4-Chloro-3-methyl-1H-pyrazol-1-yl)propyl]-2-[(3-nitrobenzyl)sulfanyl]-4(3H)-quinazolinone | C22H20ClN5O3S

3-[3-(4-Chloro-3-methyl-1H-pyrazol-1-yl)propyl]-2-[(3-nitrobenzyl)sulfanyl]-4(3H)-quinazolinone

  • Molecular FormulaC22H20ClN5O3S
  • Average mass469.944 Da
  • Monoisotopic mass469.097534 Da
  • ChemSpider ID12542720

More details:

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

3-[3-(4-Chlor-3-methyl-1H-pyrazol-1-yl)propyl]-2-[(3-nitrobenzyl)sulfanyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-[3-(4-Chloro-3-methyl-1H-pyrazol-1-yl)propyl]-2-[(3-nitrobenzyl)sulfanyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
3-[3-(4-Chloro-3-méthyl-1H-pyrazol-1-yl)propyl]-2-[(3-nitrobenzyl)sulfanyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-[3-(4-chloro-3-methyl-1H-pyrazol-1-yl)propyl]-2-[[(3-nitrophenyl)methyl]thio]- [ACD/Index Name]
3-[3-(4-chloro-3-methyl-1H-pyrazol-1-yl)propyl]-2-[(3-nitrobenzyl)sulfanyl]quinazolin-4(3H)-one
3-[3-(4-chloro-3-methyl-1H-pyrazol-1-yl)propyl]-2-[(3-nitrobenzyl)thio]-4(3H)-quinazolinone
3-[3-(4-Chloro-3-methyl-pyrazol-1-yl)-propyl]-2-(3-nitro-benzylsulfanyl)-3H-quinazolin-4-one
3-[3-(4-CHLORO-3-METHYLPYRAZOL-1-YL)PROPYL]-2-{[(3-NITROPHENYL)METHYL]SULFANYL}QUINAZOLIN-4-ONE
3-[3-(4-chloro-3-methylpyrazolyl)propyl]-2-[(3-nitrophenyl)methylthio]-3-hydroquinazolin-4-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.3±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 126.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1975.31
ACD/KOC (pH 5.5): 7954.45
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1975.34
ACD/KOC (pH 7.4): 7954.57
Polar Surface Area: 122 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 329.0±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-014  (Modified Grain method)
    Subcooled liquid VP: 7.75E-012 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):  0.01209
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.649E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -15.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3012
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6554  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5328
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5081
 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):  1.03E-009 Pa (7.75E-012 mm Hg)
  Log Koa (Koawin est  ): 21.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E+003 
       Octanol/air (Koa) model:  3.27E+008 
   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 =  63.9799 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   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    :  5.979E+005
      Log Koc:  5.777 

 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 = 3.425 (BCF = 2658)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.022E+014  hours   (1.259E+013 days)
    Half-Life from Model Lake : 3.297E+015  hours   (1.374E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       1.21e-006       4.01         1000       
   Water     2.24            4.32e+003    1000       
   Soil      74.4            8.64e+003    1000       
   Sediment  23.4            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

Click to predict properties on the Chemicalize site


Advertisement