InChI=1/C20H20N2O3S/c1-13-6-8-14(9-7-13)16-11-26-19-18(16)20(24)22(12-21-19)10-17(23)25-15-4-2-3-5-15/h6-9,11-12,15H,2-5,10H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	1170327
Empirical Formula:	C₂₀H₂₀N₂O₃S
Molecular Weight:	368.4494
Nominal Mass:	368 Da
Average Mass:	368.4494 Da
Monoisotopic Mass:	368.119463 Da

Systematic Name:

cyclopentyl [5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetate

SMILES:

O=C(OC1CCCC1)CN3/C=N\c2scc(c2C3=O)c4ccc(cc4)C Copy

InChI:

InChI=1/C20H20N2O3S/c1-13-6-8-14(9-7-13)16-11-26-19-18(16)20(24)22(12-21-19)10-17(23)25-15-4-2-3-5-15/h6-9,11-12,15H,2-5,10H2,1H3 Copy

InChIKey:

NOISTWIMXRMESQ-UHFFFAOYAZ

Std. InChI:

InChI=1S/C20H20N2O3S/c1-13-6-8-14(9-7-13)16-11-26-19-18(16)20(24)22(12-21-19)10-17(23)25-15-4-2-3-5-15/h6-9,11-12,15H,2-5,10H2,1H3 Copy

Std. InChIKey:

NOISTWIMXRMESQ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	4.18	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.18	ACD/LogD (pH 7.4):	4.18
ACD/BCF (pH 5.5):	886.21	ACD/BCF (pH 7.4):	886.21
ACD/KOC (pH 5.5):	4481.74	ACD/KOC (pH 7.4):	4481.74
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	87.21 Å²
Index of Refraction:	1.679	Molar Refractivity:	102.25 cm³
Molar Volume:	270.6 cm³	Polarizability:	40.53 10^-24cm³
Surface Tension:	54 dyne/cm	Density:	1.36 g/cm³
Flash Point:	280.7 °C	Enthalpy of Vaporization:	81.82 kJ/mol
Boiling Point:	540.5 °C at 760 mmHg	Vapour Pressure:	9.47E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  1.824
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -8.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0111
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3201
   Biowin6 (MITI Non-Linear Model):   0.0549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7621
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  0.612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.8856 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.981 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.093E+004
      Log Koc:  4.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.536E-001  L/mol-sec
  Kb Half-Life at pH 8:      17.684  days   
  Kb Half-Life at pH 7:     176.841  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.383 (BCF = 241.4)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+007  hours   (4.773E+005 days)
    Half-Life from Model Lake :  1.25E+008  hours   (5.207E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0379          1.69         1000       
   Water     14.2            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  3.34            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

SimBioSys LASSO