ChemSpider 2D Image | 2-[(2-Bromobenzimidazo[1,2-c]quinazolin-6-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)butanamide | C23H23BrN4O2S

2-[(2-Bromobenzimidazo[1,2-c]quinazolin-6-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)butanamide

  • Molecular FormulaC23H23BrN4O2S
  • Average mass499.423 Da
  • Monoisotopic mass498.072510 Da
  • ChemSpider ID4372991

More details:

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

2-[(2-Brombenzimidazo[1,2-c]chinazolin-6-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)butanamid [German] [ACD/IUPAC Name]
2-[(2-Bromobenzimidazo[1,2-c]quinazolin-6-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)butanamide [ACD/IUPAC Name]
2-[(2-Bromobenzimidazo[1,2-c]quinazolin-6-yl)sulfanyl]-N-(tétrahydro-2-furanylméthyl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 2-[(2-bromobenzimidazo[1,2-c]quinazolin-6-yl)thio]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-((2-bromobenzo[4,5]imidazo[1,2-c]quinazolin-6-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)butanamide
2-({4-bromo-8,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-9-yl}sulfanyl)-N-[(oxolan-2-yl)methyl]butanamide
2-[(2-bromobenzimidazo[1,2-c]quinazolin-6-yl)thio]-N-(tetrahydrofuran-2-ylmethyl)butanamide
422290-02-6 [RN]

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

ChemDiv3_012536 [DBID]
EU-0094527 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 126.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1529.57
ACD/KOC (pH 5.5): 6623.85
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1529.59
ACD/KOC (pH 7.4): 6623.95
Polar Surface Area: 94 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 314.9±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-017  (Modified Grain method)
    Subcooled liquid VP: 8.51E-014 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):  0.002892
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -17.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3951
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0973  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4671  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3011
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1711
 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):  1.13E-011 Pa (8.51E-014 mm Hg)
  Log Koa (Koawin est  ): 22.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+005 
       Octanol/air (Koa) model:  1.75E+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 =  71.0666 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.806 Hrs
   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    :  3.478E+004
      Log Koc:  4.541 

 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 = 3.166 (BCF = 1465)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.635E+016  hours   (1.514E+015 days)
    Half-Life from Model Lake : 3.965E+017  hours   (1.652E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       1.31e-006       3.61         1000       
   Water     2.87            4.32e+003    1000       
   Soil      82.6            8.64e+003    1000       
   Sediment  14.6            3.89e+004    0          
     Persistence Time: 9.52e+003 hr

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