ChemSpider 2D Image | 4-Anilino-2(1H)-quinazolinethione | C14H11N3S

4-Anilino-2(1H)-quinazolinethione

  • Molecular FormulaC14H11N3S
  • Average mass253.322 Da
  • Monoisotopic mass253.067368 Da
  • ChemSpider ID756515

More details:

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

2(1H)-Quinazolinethione, 4-(phenylamino)- [ACD/Index Name]
35696-83-4 [RN]
4-(phenylamino)quinazoline-2(1h)-thione
4-Anilino-2(1H)-chinazolinthion [German] [ACD/IUPAC Name]
4-Anilino-2(1H)-quinazolinethione [ACD/IUPAC Name]
4-Anilino-2(1H)-quinazolinethione [French] [ACD/IUPAC Name]
4-anilinoquinazoline-2(1H)-thione
4-(phenylamino)-1,2-dihydroquinazoline-2-thione
4-(PHENYLAMINO)-1H-QUINAZOLINE-2-THIONE
4-(phenylamino)quinazoline-2(1h)thione
More...

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

EU-0061244 [DBID]
NSC75189 [DBID]
ZINC00424980 [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: 419.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.6±24.0 °C
Index of Refraction: 1.705
Molar Refractivity: 75.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.68
ACD/KOC (pH 5.5): 648.01
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 36.55
ACD/KOC (pH 7.4): 396.92
Polar Surface Area: 69 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 195.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  6.049
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.274E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -7.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7314
   Biowin2 (Non-Linear Model)     :   0.8803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0014
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6503
 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):  8.69E-005 Pa (6.52E-007 mm Hg)
  Log Koa (Koawin est  ): 11.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  0.0783 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.555 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8332 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2067
      Log Koc:  3.315 

 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 = 2.522 (BCF = 332.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.033E+005  hours   (3.347E+004 days)
    Half-Life from Model Lake : 8.764E+006  hours   (3.652E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0183          2.74         1000       
   Water     11.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  4.18            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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