ChemSpider 2D Image | N-(4-{[(5R)-7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl}-3-methylphenyl)-2-methylbenzamide | C26H25ClN2O3

N-(4-{[(5R)-7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl}-3-methylphenyl)-2-methylbenzamide

  • Molecular FormulaC26H25ClN2O3
  • Average mass448.941 Da
  • Monoisotopic mass448.155365 Da
  • ChemSpider ID391976

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

331947-66-1 [RN]
Benzamide, N-[4-[[(5R)-7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl]carbonyl]-3-methylphenyl]-2-methyl- [ACD/Index Name]
N-(4-{[(5R)-7-Chlor-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl}-3-methylphenyl)-2-methylbenzamid [German] [ACD/IUPAC Name]
N-(4-{[(5R)-7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl}-3-methylphenyl)-2-methylbenzamide [ACD/IUPAC Name]
N-(4-{[(5R)-7-Chloro-5-hydroxy-2,3,4,5-tétrahydro-1H-1-benzazépin-1-yl]carbonyl}-3-méthylphényl)-2-méthylbenzamide [French] [ACD/IUPAC Name]
(+)-TOLVAPTAN
(R)-(+)-Tolvaptan
(R)-N-(4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide
21G72T1950
331947-44-5 [RN]
More...

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

1E2497LPNY [DBID]
D01213 [DBID]
OPC 41061 [DBID]
OPC-41061 [DBID]
UNII:1E2497LPNY [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Vasopressin Receptor antagonist TargetMol T2326

    • Bio Activity:

      GPCR/G protein MedChem Express HY-17000
      GPCR/G Protein TargetMol T2326
      GPCR/G protein; MedChem Express HY-17000
      Tolvaptan is a selective, competitive arginine vasopressin receptor 2 antagonist with an IC50 of 1.28?M for the inhibition of AVP-induced platelet aggregation.; IC50 value: 1.28 uM (inhibition of AVP-induced platelet aggregation); Target: vasopressin receptor 2; Tolvaptan (OPC-41061) is a selective, competitive arginine vasopressin receptor 2 antagonist with an IC50 of 1.28?M for the inhibition of AVP-induced platelet aggregation. MedChem Express HY-17000
      Vasopressin Receptor MedChem Express HY-17000
      vasopressin receptor 2;vasopressin receptor 1a TargetMol T2326

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.3±30.1 °C
Index of Refraction: 1.664
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 935.98
ACD/KOC (pH 5.5): 4660.49
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 935.97
ACD/KOC (pH 7.4): 4660.48
Polar Surface Area: 70 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 342.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-018  (Modified Grain method)
    Subcooled liquid VP: 2.58E-015 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):  0.3136
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35097 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.367E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -14.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1108
   Biowin2 (Non-Linear Model)     :   0.9195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9357  (months      )
   Biowin4 (Primary Survey Model) :   3.5026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0226
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1343
 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):  3.44E-013 Pa (2.58E-015 mm Hg)
  Log Koa (Koawin est  ): 18.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+006 
       Octanol/air (Koa) model:  5.86E+005 
   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 = 142.0018 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 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    :  4182
      Log Koc:  3.621 

 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 = 2.621 (BCF = 418)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.936E+012  hours   (2.473E+011 days)
    Half-Life from Model Lake : 6.475E+013  hours   (2.698E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.038           1.67         1000       
   Water     11.9            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  7.53            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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