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ChemSpider 2D Image | LE135 | C29H30N2O2

LE135

  • Molecular FormulaC29H30N2O2
  • Average mass438.561 Da
  • Monoisotopic mass438.230713 Da
  • ChemSpider ID8586331

More details:

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

155877-83-1 [RN]
4-(5,7,7,10,10-Pentamethyl-7,8,9,10-tetrahydro-5H-benzo[e]naphtho[2,3-b][1,4]diazepin-13-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(5,7,7,10,10-Pentamethyl-7,8,9,10-tetrahydro-5H-benzo[e]naphtho[2,3-b][1,4]diazepin-13-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-(5,7,7,10,10-pentaméthyl-7,8,9,10-tétrahydro-5H-benzo[e]naphto[2,3-b][1,4]diazépin-13-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(7,8,9,10-tetrahydro-5,7,7,10,10-pentamethyl-5H-benzo[e]naphtho[2,3-b][1,4]diazepin-13-yl)- [ACD/Index Name]
LE 135
LE135
[155877-83-1] [RN]
4-(5,7,7,10,10-Pentamethyl-7,8,9,10-tetrahydro-5H-5,12-diaza-benzo[4,5]cyclohepta[1,2-b]naphthalen-13-yl)-benzoic acid
4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1, 4]benzodiazepin-13-yl)benzoic acid
More...

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

  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 2021
      Retinoic acid antagonist; displays moderate selectivity for RAR? over RAR? (Ki values are 0.22 and 1.4 ?M respectively). Highly selective over RAR? and RXR?. Inhibits human HL-60 leukemia cell differe ntiation induced by Am80 (IC50 = 150 nM). Tocris Bioscience 2021
      Retinoic acid antagonist; displays moderate selectivity for RAR? over RAR? (Ki values are 0.22 and 1.4 ?M respectively). Highly selective over RAR? and RXR?. Inhibits human HL-60 leukemia cell differentiation induced by Am80 (IC50 = 150 nM). Tocris Bioscience 2021
      Retinoic acid antagonist; displays moderate selectivity for RARbeta over RARalpha (Ki values are 0.22 and 1.4 muM respectively). Highly selective over RARgamma and RXRalpha. Inhibits human HL-60 leukemia cell differentiation induced by Am80 (IC50 = 150 nM). Tocris Bioscience 2021
      Retinoic Acid Receptors Tocris Bioscience 2021
      Selective RAR? antagonist Tocris Bioscience 2021
      Selective RARbeta antagonist Tocris Bioscience 2021

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 317.5±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 132.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 3054.50
ACD/KOC (pH 5.5): 3560.60
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 149.18
ACD/KOC (pH 7.4): 173.90
Polar Surface Area: 53 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 372.9±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  3.66e-005
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8767e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.469E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  -9.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1425
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6388  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6279  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0416
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2338
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 17.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  3.53E+004 
   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 = 205.2800 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.804E+006
      Log Koc:  6.256 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+008  hours   (5.989E+006 days)
    Half-Life from Model Lake : 1.568E+009  hours   (6.534E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00467         1.25         1000       
   Water     0.743           4.32e+003    1000       
   Soil      41.6            8.64e+003    1000       
   Sediment  57.7            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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