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Search term: MF = 'C_{20}H_{17}N_{3}O_{2}S'
ChemSpider 2D Image | 2-(3-Nitrophenyl)-1-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione | C20H17N3O2S

2-(3-Nitrophenyl)-1-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione

  • Molecular FormulaC20H17N3O2S
  • Average mass363.433 Da
  • Monoisotopic mass363.104156 Da
  • ChemSpider ID1284104

More details:

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

2-(3-Nitrophenyl)-1-phenyl-5,6,7,8-tetrahydro-4(1H)-chinazolinthion [German] [ACD/IUPAC Name]
2-(3-Nitrophenyl)-1-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione [ACD/IUPAC Name]
2-(3-Nitrophényl)-1-phényl-5,6,7,8-tétrahydro-4(1H)-quinazolinethione [French] [ACD/IUPAC Name]
2-(3-Nitrophenyl)-1-phenyl-5,6,7,8-tetrahydroquinazoline-4(1H)-thione
4(1H)-Quinazolinethione, 5,6,7,8-tetrahydro-2-(3-nitrophenyl)-1-phenyl- [ACD/Index Name]
2-(3-nitrophenyl)-1-phenyl-1,4,5,6,7,8-hexahydroquinazoline-4-thione
2-(3-nitrophenyl)-1-phenyl-1,5,6,7,8-pentahydroquinazoline-4-thione
2-(3-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
457959-43-2 [RN]

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

EU-0080391 [DBID]
ZINC01794189 [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: 534.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.0±30.7 °C
Index of Refraction: 1.702
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 892.89
ACD/KOC (pH 5.5): 4505.89
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 892.89
ACD/KOC (pH 7.4): 4505.90
Polar Surface Area: 94 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 270.0±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.64E-009 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):  0.01124
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.765E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3976
   Biowin2 (Non-Linear Model)     :   0.0541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2484  (months      )
   Biowin4 (Primary Survey Model) :   3.2199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4038
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4987
 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):  3.52E-007 Pa (2.64E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9156 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.901E+004
      Log Koc:  4.591 

 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 = 4.051 (BCF = 1.126e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  1.65E+006  hours   (6.875E+004 days)
    Half-Life from Model Lake :   1.8E+007  hours   (7.5E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.0177          1.68         1000       
   Water     2.5             1.44e+003    1000       
   Soil      36.2            2.88e+003    1000       
   Sediment  61.3            1.3e+004     0          
     Persistence Time: 4.1e+003 hr

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