ChemSpider 2D Image | 2-[3-(4-Fluorobenzyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-(3-methoxypropyl)acetamide | C19H20FN3O4S

2-[3-(4-Fluorobenzyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-(3-methoxypropyl)acetamide

  • Molecular FormulaC19H20FN3O4S
  • Average mass405.443 Da
  • Monoisotopic mass405.115845 Da
  • ChemSpider ID4986819

More details:

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

2-[3-(4-Fluorbenzyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-(3-methoxypropyl)acetamid [German] [ACD/IUPAC Name]
2-[3-(4-Fluorobenzyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-(3-methoxypropyl)acetamide [ACD/IUPAC Name]
2-[3-(4-Fluorobenzyl)-2,4-dioxo-3,4-dihydrothiéno[3,2-d]pyrimidin-1(2H)-yl]-N-(3-méthoxypropyl)acétamide [French] [ACD/IUPAC Name]
Thieno[3,2-d]pyrimidine-1(2H)-acetamide, 3-[(4-fluorophenyl)methyl]-3,4-dihydro-N-(3-methoxypropyl)-2,4-dioxo- [ACD/Index Name]
2-[3-(4-Fluoro-benzyl)-2,4-dioxo-3,4-dihydro-2H-thieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxy-propyl)-acetamide
2-{3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-1-yl}-N-(3-methoxypropyl)acetamide
879138-87-1 [RN]

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

BAS 15807841 [DBID]
ZINC06679317 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.06
ACD/KOC (pH 5.5): 443.98
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.06
ACD/KOC (pH 7.4): 443.98
Polar Surface Area: 107 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 299.3±3.0 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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-014  (Modified Grain method)
    Subcooled liquid VP: 8.44E-012 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):  62.5
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -15.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3927
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8334  (months      )
   Biowin4 (Primary Survey Model) :   3.4719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1569
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5446
 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):  1.13E-009 Pa (8.44E-012 mm Hg)
  Log Koa (Koawin est  ): 17.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+003 
       Octanol/air (Koa) model:  3.1E+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 =  88.0669 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  287.1
      Log Koc:  2.458 

 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 = 0.793 (BCF = 6.216)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.976E+013  hours   (2.907E+012 days)
    Half-Life from Model Lake :  7.61E+014  hours   (3.171E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       2.58e-005       2.92         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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