ChemSpider 2D Image | N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(diethylamino)acetamide | C16H23N3OS

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(diethylamino)acetamide

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID2093711

More details:






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

Acetamide, N-(3-cyano-4,5,6,7-tetrahydro-6-methylbenzo[b]thien-2-yl)-2-(diethylamino)- [ACD/Index Name]
N-(3-Cyan-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N2,N2-diethylglycinamid [German] [ACD/IUPAC Name]
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(diethylamino)acetamide
N-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N2,N2-diethylglycinamide [ACD/IUPAC Name]
N-(3-Cyano-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-N2,N2-diéthylglycinamide [French] [ACD/IUPAC Name]
2-(diethylamino)-N-(3-cyano-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))acetamide
379256-46-9 [RN]
AC1MDQR1
AGN-PC-0JVKV3
AKOS000540131
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03077961 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 497.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.8±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.27
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 23.88
ACD/KOC (pH 7.4): 217.89
Polar Surface Area: 84 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 262.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-010  (Modified Grain method)
    Subcooled liquid VP: 7.1E-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):  148.6
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73130 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 :   9.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.394E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -8.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9140
   Biowin2 (Non-Linear Model)     :   0.9778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1328  (months      )
   Biowin4 (Primary Survey Model) :   3.2593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1380
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2880
 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):  9.47E-006 Pa (7.1E-008 mm Hg)
  Log Koa (Koawin est  ): 10.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.0048 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7106 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5989
      Log Koc:  3.777 

 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 = 0.761 (BCF = 5.767)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+007  hours   (4.289E+005 days)
    Half-Life from Model Lake : 1.123E+008  hours   (4.679E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.0101          0.931        1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.54e+003 hr




                    

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