ChemSpider 2D Image | 1-{Amino[(4,6-dimethyl-2-quinazolinyl)amino]methylene}-3-(3,4-dimethylphenyl)thiourea | C20H22N6S

1-{Amino[(4,6-dimethyl-2-quinazolinyl)amino]methylene}-3-(3,4-dimethylphenyl)thiourea

  • Molecular FormulaC20H22N6S
  • Average mass378.494 Da
  • Monoisotopic mass378.162659 Da
  • ChemSpider ID1303764

More details:

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

1-{Amino[(4,6-dimethyl-2-chinazolinyl)amino]methylen}-3-(3,4-dimethylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-{Amino[(4,6-dimethyl-2-quinazolinyl)amino]methylene}-3-(3,4-dimethylphenyl)thiourea [ACD/IUPAC Name]
1-{Amino[(4,6-diméthyl-2-quinazolinyl)amino]méthylène}-3-(3,4-diméthylphényl)thiourée [French] [ACD/IUPAC Name]
thiourea, N-(3,4-dimethylphenyl)-N'-[[(4,6-dimethyl-2-quinazolinyl)amino]iminomethyl]-
Thiourea, N-[amino[(4,6-dimethyl-2-quinazolinyl)amino]methylene]-N'-(3,4-dimethylphenyl)- [ACD/Index Name]
(1E)-1-[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylquinazolin-2-yl)carbamimidoyl]thiourea
1-(3,4-dimethylphenyl)-3-{N-[(2E)-4,6-dimethylquinazolin-2(3H)-ylidene]carbamimidoyl}thiourea
1-[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea
573937-60-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 589.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.3±32.9 °C
    Index of Refraction: 1.677
    Molar Refractivity: 110.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 634.56
    ACD/KOC (pH 5.5): 3322.15
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 782.18
    ACD/KOC (pH 7.4): 4095.00
    Polar Surface Area: 120 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 294.4±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  1.356
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.030E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -11.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7624
   Biowin2 (Non-Linear Model)     :   0.6741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8742  (months      )
   Biowin4 (Primary Survey Model) :   3.1246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2298
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0693
 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):  2.05E-007 Pa (1.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.6 
       Octanol/air (Koa) model:  796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.3775 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.215E+004
      Log Koc:  4.345 

 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 = 2.443 (BCF = 277.6)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+010  hours   (5.233E+008 days)
    Half-Life from Model Lake :  1.37E+011  hours   (5.708E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.000376        1.31         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.07            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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