ChemSpider 2D Image | 4-(5,6-Dimethyl-1H-benzimidazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine | C17H16N4S

4-(5,6-Dimethyl-1H-benzimidazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine

  • Molecular FormulaC17H16N4S
  • Average mass308.401 Da
  • Monoisotopic mass308.109558 Da
  • ChemSpider ID613789

More details:






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

4-(5,6-Dimethyl-1H-benzimidazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-(5,6-Dimethyl-1H-benzimidazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-(5,6-Diméthyl-1H-benzimidazol-1-yl)-5,6-diméthylthiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine, 4-(5,6-dimethyl-1H-benzimidazol-1-yl)-5,6-dimethyl- [ACD/Index Name]
315685-46-2 [RN]
4-(5,6-dimethyl-1H-benzo[d]imidazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
4-(5,6-dimethylbenzimidazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
4-(5,6-dimethylbenzimidazolyl)-5,6-dimethylthiopheno[2,3-d]pyrimidine
c17h16n4s
MFCD02329530

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

MLS000054602 [DBID]
SMR000061383 [DBID]
ZINC00087719 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 535.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.8±32.9 °C
Index of Refraction: 1.728
Molar Refractivity: 90.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 523.31
ACD/KOC (pH 5.5): 3072.18
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 524.35
ACD/KOC (pH 7.4): 3078.24
Polar Surface Area: 72 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 228.2±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-011  (Modified Grain method)
    Subcooled liquid VP: 8.87E-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):  0.2523
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -11.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8194
   Biowin2 (Non-Linear Model)     :   0.7186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2182  (months      )
   Biowin4 (Primary Survey Model) :   3.1287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0066
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0327
 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):  1.18E-006 Pa (8.87E-009 mm Hg)
  Log Koa (Koawin est  ): 15.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54 
       Octanol/air (Koa) model:  1.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.03E+004
      Log Koc:  4.308 

 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 = 2.481 (BCF = 302.7)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+010  hours   (7.542E+008 days)
    Half-Life from Model Lake : 1.975E+011  hours   (8.228E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       3.85e-005       1.28         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr




                    

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