ChemSpider 2D Image | N-(3-Cyano-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-(4-methoxyphenyl)acetamide | C21H25N3O2S

N-(3-Cyano-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-(4-methoxyphenyl)acetamide

  • Molecular FormulaC21H25N3O2S
  • Average mass383.507 Da
  • Monoisotopic mass383.166748 Da
  • ChemSpider ID975146

More details:






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

Benzeneacetamide, N-(3-cyano-4,5,6,7-tetrahydro-5,5,7,7-tetramethylthieno[2,3-c]pyridin-2-yl)-4-methoxy- [ACD/Index Name]
N-(3-Cyan-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Cyano-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
N-(3-Cyano-5,5,7,7-tétraméthyl-4,5,6,7-tétrahydrothiéno[2,3-c]pyridin-2-yl)-2-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
380553-25-3 [RN]
C21H25N3O2S
MFCD02736246 [MDL number]
N-(3-Cyano-5,5,7,7-tetramethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridin-2-yl)-2-(4-methoxy-phenyl)-acetamide
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(4-methoxyphenyl)acetamide

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

BAS 03072365 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 589.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.1±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 9.51
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 70.22
ACD/KOC (pH 7.4): 482.88
Polar Surface Area: 102 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 312.0±5.0 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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-012  (Modified Grain method)
    Subcooled liquid VP: 4.02E-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):  42.42
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2376.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.915E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -12.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0547
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6823  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1796  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1322
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0663
 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):  5.36E-008 Pa (4.02E-010 mm Hg)
  Log Koa (Koawin est  ): 14.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56 
       Octanol/air (Koa) model:  71.9 
   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 = 202.2227 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.146250 E-17 cm3/molecule-sec
      Half-Life =     1.000 Days (at 7E11 mol/cm3)
      Half-Life =     23.995 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    :  4.19E+004
      Log Koc:  4.622 

 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 = 0.828 (BCF = 6.737)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+011  hours   (5.855E+009 days)
    Half-Life from Model Lake : 1.533E+012  hours   (6.387E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.000135        1.21         1000       
   Water     23.6            4.32e+003    1000       
   Soil      76.3            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.97e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement