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Search term: MF = 'C_{20}H_{23}N_{3}O_{4}S'
ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide | C20H23N3O4S

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide

  • Molecular FormulaC20H23N3O4S
  • Average mass401.479 Da
  • Monoisotopic mass401.140930 Da
  • ChemSpider ID919482

More details:

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

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-(5,6-diméthyl-4-oxothiéno[2,3-d]pyrimidin-3(4H)-yl)acétamide [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-3(4H)-acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo- [ACD/Index Name]
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-4-oxo(3-hydrothiopheno[2,3-d]pyrimidin-3-yl))acetamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

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

BAS 05171217 [DBID]
ZINC00791164 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.48
ACD/KOC (pH 5.5): 291.51
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.48
ACD/KOC (pH 7.4): 291.51
Polar Surface Area: 108 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 307.7±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  60.74
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -10.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2952
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0124  (months      )
   Biowin4 (Primary Survey Model) :   3.7651  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2433
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5786
 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):  6.73E-009 Pa (5.05E-011 mm Hg)
  Log Koa (Koawin est  ): 12.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  446 
       Octanol/air (Koa) model:  1.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1723 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 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    :  2.045E+004
      Log Koc:  4.311 

 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 = 0.827 (BCF = 6.712)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.963E+009  hours   (1.651E+008 days)
    Half-Life from Model Lake : 4.324E+010  hours   (1.801E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.0247          0.948        1000       
   Water     27.6            1.44e+003    1000       
   Soil      72.3            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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