ChemSpider 2D Image | 1-(11-Amino-5,6-dihydronaphtho[1',2':4,5]thieno[2,3-d]pyrimidin-3-yl)-3-(3-methylphenyl)urea | C22H19N5OS

1-(11-Amino-5,6-dihydronaphtho[1',2':4,5]thieno[2,3-d]pyrimidin-3-yl)-3-(3-methylphenyl)urea

  • Molecular FormulaC22H19N5OS
  • Average mass401.484 Da
  • Monoisotopic mass401.131042 Da
  • ChemSpider ID5022427

More details:

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

1-(11-Amino-5,6-dihydronaphtho[1',2':4,5]thieno[2,3-d]pyrimidin-3-yl)-3-(3-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(11-Amino-5,6-dihydronaphtho[1',2':4,5]thieno[2,3-d]pyrimidin-3-yl)-3-(3-methylphenyl)urea [ACD/IUPAC Name]
1-(11-Amino-5,6-dihydronaphto[1',2':4,5]thiéno[2,3-d]pyrimidin-3-yl)-3-(3-méthylphényl)urée [French] [ACD/IUPAC Name]
urea, N-(11-amino-5,6-dihydronaphtho[1',2':4,5]thieno[2,3-d]pyrimidin-3-yl)-N'-(3-methylphenyl)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1242373/
Kinome_544

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

Density: 1.5±0.1 g/cm3
Boiling Point: 578.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.7±30.1 °C
Index of Refraction: 1.810
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 503.04
ACD/KOC (pH 5.5): 2172.89
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1503.92
ACD/KOC (pH 7.4): 6496.23
Polar Surface Area: 121 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 80.4±3.0 dyne/cm
Molar Volume: 275.1±3.0 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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-015  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  0.006963
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00386 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.205E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -17.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4867
   Biowin2 (Non-Linear Model)     :   0.0538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9524  (months      )
   Biowin4 (Primary Survey Model) :   2.9545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6442
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8205
 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):  6.13E-010 Pa (4.6E-012 mm Hg)
  Log Koa (Koawin est  ): 22.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E+003 
       Octanol/air (Koa) model:  2.33E+010 
   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 = 389.5215 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.771 Min
   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    :  2.793E+005
      Log Koc:  5.446 

 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 = 3.379 (BCF = 2394)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.287E+016  hours   (9.528E+014 days)
    Half-Life from Model Lake : 2.495E+017  hours   (1.039E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       6.9e-008        0.659        1000       
   Water     4.9             1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

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