ChemSpider 2D Image | 3-Chloro-N-(4-oxo-2-propyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanamide | C16H20ClN3O2S

3-Chloro-N-(4-oxo-2-propyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanamide

  • Molecular FormulaC16H20ClN3O2S
  • Average mass353.867 Da
  • Monoisotopic mass353.096466 Da
  • ChemSpider ID1425767

More details:

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

3-Chlor-N-(4-oxo-2-propyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanamid [German] [ACD/IUPAC Name]
3-Chloro-N-(4-oxo-2-propyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanamide [ACD/IUPAC Name]
3-Chloro-N-(4-oxo-2-propyl-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-3(4H)-yl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 3-chloro-N-(5,6,7,8-tetrahydro-4-oxo-2-propyl[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)- [ACD/Index Name]
368889-77-4 [RN]
3-chloro-N-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
3-Chloro-N-(4-oxo-2-propyl-5,6,7,8-tetrahydro-4H-benzo[4,5]thieno[2,3-d]pyrimidin-3-yl)-propionamide
AC1LXKJQ
AGN-PC-0K9HDW
CHEMBL1385958
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000552208 [DBID]
SMR000145922 [DBID]
ZINC02196795 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.690
    Molar Refractivity: 92.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 16.30
    ACD/KOC (pH 5.5): 166.11
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.37
    ACD/KOC (pH 7.4): 717.31
    Polar Surface Area: 90 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 242.4±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-012  (Modified Grain method)
    Subcooled liquid VP: 9.21E-010 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):  13.44
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  697.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -7.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4677
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2440  (months      )
   Biowin4 (Primary Survey Model) :   3.2366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4355
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3658
 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):  1.23E-007 Pa (9.21E-010 mm Hg)
  Log Koa (Koawin est  ): 10.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.4 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1893 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.355E+004
      Log Koc:  4.372 

 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 = 1.681 (BCF = 47.93)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+006  hours   (7.378E+004 days)
    Half-Life from Model Lake : 1.932E+007  hours   (8.049E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.018           0.605        1000       
   Water     15.6            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.484           1.3e+004     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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