InChI=1/C19H12BrClN2OS/c20-14-5-3-13(4-6-14)16-10-25-18-17(16)19(24)23(11-22-18)9-12-1-7-15(21)8-2-12/h1-8,10-11H,9H2

Inherent Properties, Identifiers and References

ChemSpider ID:	1277524
Empirical Formula:	C₁₉H₁₂BrClN₂OS
Molecular Weight:	431.7334
Nominal Mass:	430 Da
Average Mass:	431.7334 Da
Monoisotopic Mass:	429.954216 Da

Systematic Name:

5-(4-bromophenyl)-3-(4-chlorobenzyl)thieno[2,3-d]pyrimidin-4(3H)-one

SMILES:

Clc1ccc(cc1)CN3/C=N\c2scc(c2C3=O)c4ccc(Br)cc4 Copy

InChI:

InChI=1/C19H12BrClN2OS/c20-14-5-3-13(4-6-14)16-10-25-18-17(16)19(24)23(11-22-18)9-12-1-7-15(21)8-2-12/h1-8,10-11H,9H2 Copy

InChIKey:

YRYPZBYUZBKNGY-UHFFFAOYAO

Std. InChI:

InChI=1S/C19H12BrClN2OS/c20-14-5-3-13(4-6-14)16-10-25-18-17(16)19(24)23(11-22-18)9-12-1-7-15(21)8-2-12/h1-8,10-11H,9H2 Copy

Std. InChIKey:

YRYPZBYUZBKNGY-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	5.40	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.4	ACD/LogD (pH 7.4):	5.4
ACD/BCF (pH 5.5):	7497.72	ACD/BCF (pH 7.4):	7497.72
ACD/KOC (pH 5.5):	20666.39	ACD/KOC (pH 7.4):	20666.39
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	60.91 Å²
Index of Refraction:	1.717	Molar Refractivity:	107.74 cm³
Molar Volume:	273.5 cm³	Polarizability:	42.71 10^-24cm³
Surface Tension:	56.6 dyne/cm	Density:	1.57 g/cm³
Flash Point:	300.8 °C	Enthalpy of Vaporization:	85.97 kJ/mol
Boiling Point:	573.7 °C at 760 mmHg	Vapour Pressure:	3.62E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.1322
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.176E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -8.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4594
   Biowin2 (Non-Linear Model)     :   0.0159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8483  (months      )
   Biowin4 (Primary Survey Model) :   3.1114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2440
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9389
 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):  3.65E-007 Pa (2.74E-009 mm Hg)
  Log Koa (Koawin est  ): 13.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21 
       Octanol/air (Koa) model:  14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1585 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.138E+005
      Log Koc:  5.788 

 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 = 3.057 (BCF = 1141)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.732E+007  hours   (1.555E+006 days)
    Half-Life from Model Lake : 4.071E+008  hours   (1.696E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0203          1.41         1000       
   Water     8.62            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  20.2            1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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