ChemSpider 2D Image | TCMDC-123880 | C18H17NO

TCMDC-123880

  • Molecular FormulaC18H17NO
  • Average mass263.334 Da
  • Monoisotopic mass263.131012 Da
  • ChemSpider ID644965

More details:

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

Cyclopropyl(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)methanon [German] [ACD/IUPAC Name]
Cyclopropyl(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)methanone [ACD/IUPAC Name]
Cyclopropyl(10,11-dihydro-5H-dibenzo[b,f]azépin-5-yl)méthanone [French] [ACD/IUPAC Name]
Cyclopropyl-(10,11-dihydro-dibenzo[b,f]azepin-5-yl)-methanone
Methanone, cyclopropyl(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)- [ACD/Index Name]
TCMDC-123880
105925-95-9 [RN]
10H,11H-dibenzo[b,f]azepin-5-yl cyclopropyl ketone
5-(cyclopropylcarbonyl)-10,11-dihydro-5H-dibenzo[b,f]azepine
5H-dibenz[b,f]azepine, 5-(cyclopropylcarbonyl)-10,11-dihydro-
More...

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

BAS 01174019 [DBID]
ChemDiv3_002045 [DBID]
ZINC00169734 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.832992609 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 481.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 235.4±17.1 °C
Index of Refraction: 1.648
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 372.56
ACD/KOC (pH 5.5): 2410.26
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 372.56
ACD/KOC (pH 7.4): 2410.26
Polar Surface Area: 20 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 215.4±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-007  (Modified Grain method)
    Subcooled liquid VP: 7.34E-006 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):  1.174
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9417
   Biowin2 (Non-Linear Model)     :   0.9575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0616
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9394
 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):  0.000979 Pa (7.34E-006 mm Hg)
  Log Koa (Koawin est  ): 9.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.00202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0997 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7754 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.858E+004
      Log Koc:  4.269 

 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 = 2.113 (BCF = 129.6)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.144E+004  hours   (2977 days)
    Half-Life from Model Lake : 7.795E+005  hours   (3.248E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0797          7.83         1000       
   Water     13              900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  1.34            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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