ChemSpider 2D Image | Ethyl 2-[(4-morpholinylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate | C18H26N2O4S

Ethyl 2-[(4-morpholinylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

  • Molecular FormulaC18H26N2O4S
  • Average mass366.475 Da
  • Monoisotopic mass366.161316 Da
  • ChemSpider ID2135731

More details:






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

2-{[2-(4-Morpholinyl)acétyl]amino}-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-[[2-(4-morpholinyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-[(4-morpholinylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(4-morpholinylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-(2-Morpholin-4-yl-acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester
76981-94-7 [RN]
ethyl 2-(2-morpholinoacetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[(morpholin-4-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
UFBBDQBPUCZVLE-UHFFFAOYSA-N

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.1±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 373.70
ACD/KOC (pH 5.5): 2356.25
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 407.37
ACD/KOC (pH 7.4): 2568.56
Polar Surface Area: 96 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 295.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 7.88E-009 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):  15.76
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9508.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -13.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5141
   Biowin2 (Non-Linear Model)     :   0.5193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0621  (months      )
   Biowin4 (Primary Survey Model) :   3.3186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1348
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0033
 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):  1.05E-006 Pa (7.88E-009 mm Hg)
  Log Koa (Koawin est  ): 15.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86 
       Octanol/air (Koa) model:  2.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.9221 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  370.5
      Log Koc:  2.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.549 (BCF = 35.41)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.594E+011  hours   (1.914E+010 days)
    Half-Life from Model Lake : 5.011E+012  hours   (2.088E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       2.09e-006       1.19         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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