ChemSpider 2D Image | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethyl-4-morpholinyl)acetamide | C17H23N3O2S

N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethyl-4-morpholinyl)acetamide

  • Molecular FormulaC17H23N3O2S
  • Average mass333.448 Da
  • Monoisotopic mass333.151093 Da
  • ChemSpider ID2844796

More details:

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

4-Morpholineacetamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-2,6-dimethyl- [ACD/Index Name]
N-(3-Cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethyl-4-morpholinyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethyl-4-morpholinyl)acetamide [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-2-(2,6-diméthyl-4-morpholinyl)acétamide [French] [ACD/IUPAC Name]
2-(2,6-dimethylmorpholin-4-yl)-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))acetamide
314261-68-2 [RN]
AC1MTXAE
AGN-PC-0JVKW9
AKOS001051849
AKOS016073642
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/37418008 [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: 547.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.2±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 90.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 51.68
    ACD/KOC (pH 5.5): 568.20
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.56
    ACD/KOC (pH 7.4): 632.87
    Polar Surface Area: 94 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 266.3±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-008 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):  10.8
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1154.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.159E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -12.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.7523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9125  (months      )
   Biowin4 (Primary Survey Model) :   3.0721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1223
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8418
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 15.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  1.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.8920 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  361.7
      Log Koc:  2.558 

 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 = 1.638 (BCF = 43.44)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.921E+011  hours   (1.217E+010 days)
    Half-Life from Model Lake : 3.187E+012  hours   (1.328E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       1.65e-006       1.6          1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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