ChemSpider 2D Image | 2-[(4-Morpholinylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C15H21N3O3S

2-[(4-Morpholinylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC15H21N3O3S
  • Average mass323.410 Da
  • Monoisotopic mass323.130371 Da
  • ChemSpider ID620432

More details:






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

2-[(4-Morpholinylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(4-Morpholinylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[2-(4-Morpholinyl)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
4-Morpholineacetamide, N-[3-(aminocarbonyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]- [ACD/Index Name]
2-(2-morpholin-4-ylacetylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxam ide
2-(2-morpholin-4-ylacetylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-(2-Morpholin-4-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
20887-00-7 [RN]
More...

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

AE-848/08055034 [DBID]
CBDivE_014702 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 518.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.5±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.75
ACD/KOC (pH 5.5): 172.57
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.79
ACD/KOC (pH 7.4): 190.98
Polar Surface Area: 113 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 242.1±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-012  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  1685
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8312e+005 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 :   1.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -14.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5706
   Biowin2 (Non-Linear Model)     :   0.3320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9629  (months      )
   Biowin4 (Primary Survey Model) :   3.3572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0237
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5694
 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-007 Pa (8.46E-010 mm Hg)
  Log Koa (Koawin est  ): 15.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.6 
       Octanol/air (Koa) model:  303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.9335 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.921 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.44
      Log Koc:  1.860 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.521E+012  hours   (3.134E+011 days)
    Half-Life from Model Lake : 8.204E+013  hours   (3.419E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.56e-006       0.797        1000       
   Water     44.9            1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement