ChemSpider 2D Image | Tolvaptan | C26H25ClN2O3

Tolvaptan

  • Molecular FormulaC26H25ClN2O3
  • Average mass448.941 Da
  • Monoisotopic mass448.155365 Da
  • ChemSpider ID187438

More details:



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

(±)-4'-[(7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-o-tolu-m-toluidide
150683-30-0 [RN]
21G72T1950
7969
Benzamide, N-[4-[(7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methyl- [ACD/Index Name]
N-{4-[(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-[(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl}-2-methylbenzamide [ACD/IUPAC Name]
N-{4-[(7-Chloro-5-hydroxy-2,3,4,5-tétrahydro-1H-1-benzazépin-1-yl)carbonyl]-3-méthylphényl}-2-méthylbenzamide [French] [ACD/IUPAC Name]
olvaptan [INN]
Samsca
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

08S1L9V25X [DBID]
1E2497LPNY [DBID]
CCRIS 4693 [DBID]
OPC 41061 [DBID]
OPC-41061 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1591
      C03XA01 Wikidata Q426132
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1591
      IRRITANT Matrix Scientific 094534
      no pictogram Axon Medchem 1591
      None LKT Labs [T5847]
      Not dangerous goods. LKT Labs [T5847]
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1591
      Warning Axon Medchem 1591
    • Drug Status:

      approved BIONET-Key Organics KS-1315
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5181
      Peptide Receptors Tocris Bioscience 5181
      Potent and selective competitive vasopressin V2 receptor antagonist (Ki values are 0.06 and 12.3 nM for V2 and V1a receptors respectively). Decreases urine osmolality and increases serum sodium concen trations. Delays the onset of end-stage renal disease in a mouse model of polycystic kidney disease. Exhibits myocardial and renal protective effects in hypertensive heart failure rats. Orally active. Tocris Bioscience 5181
      Potent and selective competitive vasopressin V2 receptor antagonist (Ki values are 0.06 and 12.3 nM for V2 and V1a receptors respectively). Decreases urine osmolality and increases serum sodium concentrations. Delays the onset of end-stage renal disease in a mouse model of polycystic kidney disease. Exhibits myocardial and renal protective effects in hypertensive heart failure rats. Orally active. Tocris Bioscience 5181
      Potent and selective vasopressin V2 receptor antagonist; renoprotective and orally active Tocris Bioscience 5181
      Vasopressin Receptors Tocris Bioscience 5181

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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