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Search term: USSZNBHUENJRSD-UHFFFAOYAL
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Inherent Properties, Identifiers and References
ChemSpider ID: 1612629
Empirical Formula: C23H21N3O2S2
Molecular Weight: 435.5617
Nominal Mass: 435 Da
Average Mass: 435.5617 Da
Monoisotopic Mass: 435.107517 Da
Systematic Name: 2-(2-indolin-1-yl-2-oxo-ethyl)sulfanyl-3-(p-tolyl)-6,7-dihydrothi​eno[2,3-e]pyrimidin-4-one
SMILES: O=C3C=5SCCC=5/N=C(/SCC(=O)N2c1ccccc1CC2)N3c4ccc(cc4)C
InChI: InChI=1/C23H21N3O2S2/c1-15-6-8-17(9-7-15)26-22(28)21-18(11-13-29-​21)24-23(26)30-14-20(27)25-12-10-16-4-2-3-5-19(16)25/h2-9H,10-14H​2,1H3
InChIKey: USSZNBHUENJRSD-UHFFFAOYAL
Std. InChI: InChI=1S/C23H21N3O2S2/c1-15-6-8-17(9-7-15)26-22(28)21-18(11-13-29​-21)24-23(26)30-14-20(27)25-12-10-16-4-2-3-5-19(16)25/h2-9H,10-14​H2,1H3
Std. InChIKey: USSZNBHUENJRSD-UHFFFAOYSA-N
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 5.17 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 5.17 ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 5.5): 5021.21 ACD/BCF (pH 7.4): 5021.36
ACD/KOC (pH 5.5): 15510.58 ACD/KOC (pH 7.4): 15511.04
#H bond acceptors: 5 #H bond donors: 0
#Freely Rotating Bonds: 4 Polar Surface Area: 103.58 Å2
Index of Refraction: 1.734 Molar Refractivity: 123.9 cm3
Molar Volume: 309 cm3 Polarizability: 49.12 10-24cm3
Surface Tension: 59.7 dyne/cm Density: 1.4 g/cm3
Flash Point: 368.7 °C Enthalpy of Vaporization: 100.59 kJ/mol
Boiling Point: 686 °C at 760 mmHg Vapour Pressure: 1.14E-18 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-014  (Modified Grain method)
    Subcooled liquid VP: 1.36E-011 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):  0.7383
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.995E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0698
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9785  (months      )
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1703
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8907
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 17.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  4.9E+004 
   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 =  72.6679 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.766 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  5.574E+005
      Log Koc:  5.746 

 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 = 2.362 (BCF = 230.1)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+012  hours   (4.352E+010 days)
    Half-Life from Model Lake : 1.139E+013  hours   (4.747E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000677        3.08         1000       
   Water     8.56            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.44            1.3e+004     0          
     Persistence Time: 2.9e+003 hr