ChemSpider 2D Image | 4-Phenyl-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine | C20H20N2S

4-Phenyl-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine

  • Molecular FormulaC20H20N2S
  • Average mass320.451 Da
  • Monoisotopic mass320.134705 Da
  • ChemSpider ID2337836

More details:

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

4H-[1]Benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine, 5,6,7,8,9,10-hexahydro-4-phenyl- [ACD/Index Name]
4-Phenyl-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepin [German] [ACD/IUPAC Name]
4-Phenyl-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine [ACD/IUPAC Name]
4-Phényl-5,6,7,8,9,10-hexahydro-4H-[1]benzothiéno[3,2-f]pyrrolo[1,2-a][1,4]diazépine [French] [ACD/IUPAC Name]
126684-57-9 [RN]
4H-(1)Benzothieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,7,8,9,10-hexahydro-4-phenyl-
4H-[1]BENZOTHIENO[3,2-F]PYRROLO[1,2-A][1,4]DIAZEPINE,5,6,7,8,9,10-HEXAHYDRO-4-PHENYL-
5,6,7,8,9,10-Hexahydro-4-phenyl-4H-(1)benzothieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 516.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 266.1±30.1 °C
Index of Refraction: 1.732
Molar Refractivity: 96.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 13.39
ACD/KOC (pH 5.5): 62.34
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 542.67
ACD/KOC (pH 7.4): 2527.29
Polar Surface Area: 45 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 242.0±7.0 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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-007 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):  0.1346
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0803 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 :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.210E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9862
   Biowin2 (Non-Linear Model)     :   0.9256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2796
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0103
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 16.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  1.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.8519 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.119 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.786E+006
      Log Koc:  6.445 

 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 = 3.572 (BCF = 3730)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.385E+009  hours   (3.494E+008 days)
    Half-Life from Model Lake : 9.147E+010  hours   (3.811E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       4.3e-006        0.871        1000       
   Water     5.19            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  36.4            8.1e+003     0          
     Persistence Time: 2.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement