Found 1242 results

Search term: MF = 'C_{25}H_{22}N_{2}O_{2}S'
ChemSpider 2D Image | 10-Acetyl-3-phenyl-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C25H22N2O2S

10-Acetyl-3-phenyl-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC25H22N2O2S
  • Average mass414.519 Da
  • Monoisotopic mass414.140198 Da
  • ChemSpider ID2153490

More details:

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

10-Acetyl-3-phenyl-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
10-Acetyl-3-phenyl-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
10-Acétyl-3-phényl-11-(2-thiényl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 10-acetyl-2,3,4,5,10,11-hexahydro-3-phenyl-11-(2-thienyl)- [ACD/Index Name]
10-acetyl-3-phenyl-11-(thiophen-2-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
10-Acetyl-3-phenyl-11-thiophen-2-yl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
5-ACETYL-9-PHENYL-6-THIOPHEN-2-YL-8,9,10,11-TETRAHYDRO-6H-BENZO[C][1,5]BENZODIAZEPIN-7-ONE

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

BIM-0039380.P001 [DBID]
CBMicro_039523 [DBID]
EU-0074969 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 661.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.5±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 119.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1105.50
ACD/KOC (pH 5.5): 5250.20
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1105.52
ACD/KOC (pH 7.4): 5250.29
Polar Surface Area: 78 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 310.5±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-013  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.9308
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087536 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7162
   Biowin2 (Non-Linear Model)     :   0.4576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0186  (months      )
   Biowin4 (Primary Survey Model) :   3.2609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3154
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6964
 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):  1.87E-008 Pa (1.4E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  161 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.3233 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  2.083E+005
      Log Koc:  5.319 

 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 = 2.390 (BCF = 245.4)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.592E+009  hours   (1.913E+008 days)
    Half-Life from Model Lake : 5.009E+010  hours   (2.087E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00951         1.3          1000       
   Water     9.76            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  3               1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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