ChemSpider 2D Image | 7-(4-Bromophenyl)thieno[3,2-d]pyrimidin-4(1H)-one | C12H7BrN2OS

7-(4-Bromophenyl)thieno[3,2-d]pyrimidin-4(1H)-one

  • Molecular FormulaC12H7BrN2OS
  • Average mass307.166 Da
  • Monoisotopic mass305.946228 Da
  • ChemSpider ID2037926

More details:

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

7-(4-Bromophenyl)thieno[3,2-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
7-(4-Bromophényl)thiéno[3,2-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
7-(4-Bromphenyl)thieno[3,2-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
Thieno[3,2-d]pyrimidin-4(3H)-one, 7-(4-bromophenyl)- [ACD/Index Name]
[827614-31-3] [RN]
7-(4-bromophenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
7-(4-Bromophenyl)-3H,4H-thieno-[3,2-d]pyrimidin-4-one
7-(4-bromophenyl)-3h-thieno[3,2-d]pyrimidin-4-one
7-(4-BROMO-PHENYL)-3H-THIENO[3,2-D]PYRIMIDIN-4-ONE
7-(4-bromophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02541404 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 502.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.5±27.3 °C
Index of Refraction: 1.773
Molar Refractivity: 72.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.22
ACD/KOC (pH 5.5): 983.85
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 48.37
ACD/KOC (pH 7.4): 443.82
Polar Surface Area: 70 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 63.6±7.0 dyne/cm
Molar Volume: 174.0±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.12E-008 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):  509.2
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1063.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -10.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4910
   Biowin2 (Non-Linear Model)     :   0.0460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0166
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4203
 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):  2.83E-006 Pa (2.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  0.421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.7460 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.522E+004
      Log Koc:  4.547 

 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 = 0.509 (BCF = 3.225)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+009  hours   (8.067E+007 days)
    Half-Life from Model Lake : 2.112E+010  hours   (8.8E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000356        1.09         1000       
   Water     31.6            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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