ChemSpider 2D Image | Methyl 6-methyl-2-{[(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C25H25N3O4S

Methyl 6-methyl-2-{[(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC25H25N3O4S
  • Average mass463.549 Da
  • Monoisotopic mass463.156586 Da
  • ChemSpider ID3246586

More details:

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

6-Méthyl-2-{[2-(3-oxo-1,2,3,4-tétrahydronaphto[1,8-ef][1,4]diazépin-2-yl)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6-methyl-2-[[2-(1,2,3,4-tetrahydro-3-oxonaphtho[1,8-ef]-1,4-diazepin-2-yl)acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 6-methyl-2-{[(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-6-methyl-2-{[(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
1009262-31-0 [RN]
6-Methyl-2-[2-(3-oxo-1,2,3,4-tetrahydro-naphtho[1,8-ef][1,4]diazepin-2-yl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
methyl 6-methyl-2-(2-(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
methyl 6-methyl-2-(2-{12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 810.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 444.2±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1806.72
ACD/KOC (pH 5.5): 7462.37
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1806.78
ACD/KOC (pH 7.4): 7462.59
Polar Surface Area: 125 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 351.7±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-018  (Modified Grain method)
    Subcooled liquid VP: 2.17E-014 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):  0.04304
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.309 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -13.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8876
   Biowin2 (Non-Linear Model)     :   0.9817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0716  (months      )
   Biowin4 (Primary Survey Model) :   3.7104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0440
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3925
 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):  2.89E-012 Pa (2.17E-014 mm Hg)
  Log Koa (Koawin est  ): 17.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+006 
       Octanol/air (Koa) model:  1.47E+005 
   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 = 382.8704 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.114 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 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    :  5.52E+005
      Log Koc:  5.742 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.315 (BCF = 206.4)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.718E+012  hours   (1.549E+011 days)
    Half-Life from Model Lake : 4.057E+013  hours   (1.69E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0144          0.566        1000       
   Water     13              1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  3.21            1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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