ChemSpider 2D Image | CINPA1 | C23H29N3O3

CINPA1

  • Molecular FormulaC23H29N3O3
  • Average mass395.495 Da
  • Monoisotopic mass395.220886 Da
  • ChemSpider ID839528

More details:

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

[5-(N,N-Diéthylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azépin-3-yl]carbamate d'éthyle [French] [ACD/IUPAC Name]
102636-74-8 [RN]
Carbamic acid, N-[5-[2-(diethylamino)acetyl]-10,11-dihydro-5H-dibenz[b,f]azepin-3-yl]-, ethyl ester [ACD/Index Name]
CINPA1
Ethyl [5-(N,N-diethylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]carbamate [ACD/IUPAC Name]
Ethyl-[5-(N,N-diethylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]carbamat [German] [ACD/IUPAC Name]
[102636-74-8] [RN]
[5-[(Diethylamino)acetyl]-10,11-dihydro-5H-dibenz[b,f]azepin-3-yl]carbamic acid ethyl ester
[5-[(diethylamino)acetyl]-10,11-dihydro-5H-dibenz[b,f]azepin-3-yl]-carbamic acid, ethyl ester
35340-49-9 [RN]
More...

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

BAS 01947601 [DBID]
CCRIS 4693 [DBID]
ChemDiv1_024334 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Constitutive Androstane Receptor Tocris Bioscience 5605
      Nuclear Receptors Tocris Bioscience 5605
      Potent CAR antagonist Tocris Bioscience 5605
      Potent CAR antagonist (IC50 = 70 nM). Exhibits >90-fold selectivity for CAR over pregnane X receptor (PXR). Also selective over a panel of other nuclear receptors including FXR, LXR, PPAR? and RXR. Tocris Bioscience 5605
      Potent CAR antagonist (IC50 = 70 nM). Exhibits >90-fold selectivity for CAR over pregnane X receptor (PXR). Also selective over a panel of other nuclear receptors including FXR, LXR, PPARgamma and RXR. Tocris Bioscience 5605

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.9±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 114.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 11.59
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 103.34
ACD/KOC (pH 7.4): 589.65
Polar Surface Area: 62 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 335.4±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-011  (Modified Grain method)
    Subcooled liquid VP: 9.92E-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):  0.1773
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.357E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -9.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.5061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8197  (months      )
   Biowin4 (Primary Survey Model) :   3.2511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3211
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8530
 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):  1.32E-006 Pa (9.92E-009 mm Hg)
  Log Koa (Koawin est  ): 13.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.1697 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.915 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.309E+005
      Log Koc:  5.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.982E-004  L/mol-sec
  Kb Half-Life at pH 8:      55.156  years  
  Kb Half-Life at pH 7:     551.559  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.145 (BCF = 139.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.584E+008  hours   (1.91E+007 days)
    Half-Life from Model Lake : 5.001E+009  hours   (2.084E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00148         0.864        1000       
   Water     9.2             1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.28            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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