ChemSpider 2D Image | 1-{Amino[(4,7-dimethyl-2-quinazolinyl)amino]methylene}-3-(3-methylphenyl)thiourea | C19H20N6S

1-{Amino[(4,7-dimethyl-2-quinazolinyl)amino]methylene}-3-(3-methylphenyl)thiourea

  • Molecular FormulaC19H20N6S
  • Average mass364.467 Da
  • Monoisotopic mass364.147003 Da
  • ChemSpider ID2227717

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

1-[amino-[(4,7-dimethyl-2-quinazolinyl)amino]methylidene]-3-(3-methylphenyl)thiourea
1-{Amino[(4,7-dimethyl-2-chinazolinyl)amino]methylen}-3-(3-methylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-{Amino[(4,7-dimethyl-2-quinazolinyl)amino]methylene}-3-(3-methylphenyl)thiourea [ACD/IUPAC Name]
1-{Amino[(4,7-diméthyl-2-quinazolinyl)amino]méthylène}-3-(3-méthylphényl)thiourée [French] [ACD/IUPAC Name]
thiourea, N-[[(4,7-dimethyl-2-quinazolinyl)amino]iminomethyl]-N'-(3-methylphenyl)-
Thiourea, N-[amino[(4,7-dimethyl-2-quinazolinyl)amino]methylene]-N'-(3-methylphenyl)- [ACD/Index Name]
({[(4,7-dimethylquinazolin-2-yl)amino]iminomethyl}amino)[(3-methylphenyl)amino]methane-1-thione
(1E)-1-[amino-[(4,7-dimethylquinazolin-2-yl)amino]methylene]-3-(m-tolyl)thiourea
(1E)-1-[amino-[(4,7-dimethylquinazolin-2-yl)amino]methylidene]-3-(3-methylphenyl)thiourea
1-[amino-[(4,7-dimethylquinazolin-2-yl)amino]methylidene]-3-(3-methylphenyl)thiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000581188 [DBID]
SMR000199801 [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: 579.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.4±32.9 °C
    Index of Refraction: 1.687
    Molar Refractivity: 106.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 141.64
    ACD/KOC (pH 5.5): 1112.71
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 187.34
    ACD/KOC (pH 7.4): 1471.76
    Polar Surface Area: 120 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 279.2±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-011  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  4.845
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.881E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -11.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7144
   Biowin2 (Non-Linear Model)     :   0.5863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9800  (months      )
   Biowin4 (Primary Survey Model) :   3.2134  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2213
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7929
 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):  4.07E-007 Pa (3.05E-009 mm Hg)
  Log Koa (Koawin est  ): 15.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38 
       Octanol/air (Koa) model:  254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.0894 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.34E+004
      Log Koc:  4.127 

 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 = 2.022 (BCF = 105.2)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+010  hours   (5.673E+008 days)
    Half-Life from Model Lake : 1.485E+011  hours   (6.188E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.000175        1.5          1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.871           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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