ChemSpider 2D Image | Conivaptan | C32H26N4O2

Conivaptan

  • Molecular FormulaC32H26N4O2
  • Average mass498.574 Da
  • Monoisotopic mass498.205566 Da
  • ChemSpider ID133239

More details:

Featured data source
The Merck Index Online

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

[1,1'-Biphenyl]-2-carboxamide, N-[4-[(4,5-dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]- [ACD/Index Name]
[1,1'-biphenyl]-2-carboxamide, N-[4-[(4,5-dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(3H)-yl)carbonyl]phenyl]-
0NJ98Y462X
210101-16-9 [RN]
conivaptan [French] [INN]
Conivaptan [INN] [Wiki]
conivaptán [Spanish] [INN]
conivaptanum [Latin] [INN]
N-{4-[(2-Methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}-2-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-{4-[(2-Methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}-2-biphenylcarboxamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7947 [DBID]
YM 087 [DBID]
8658375 [DBID]
YM-087 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      C03XA02 Wikidata Q5161126

    • Chemical Class:

      The amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-<ital>d</ital>][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V<smallsub>1a</smallsub> and V<smallsub>2</smallsub>. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). ChEBI CHEBI:681850
      The amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an anta gonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndr ome of inappropriate antidiuretic hormone (SIADH). ChEBI CHEBI:681850

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

Density: 1.3±0.1 g/cm3
Boiling Point: 751.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 408.1±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 148.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 26.50
ACD/KOC (pH 5.5): 108.41
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 882.28
ACD/KOC (pH 7.4): 3608.65
Polar Surface Area: 78 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 383.9±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  841.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-021  (Modified Grain method)
    Subcooled liquid VP: 2.32E-017 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):  0.0006203
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7529e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.791E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -15.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1679
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8612  (months      )
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3727
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3174
 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):  3.09E-015 Pa (2.32E-017 mm Hg)
  Log Koa (Koawin est  ): 20.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+008 
       Octanol/air (Koa) model:  1.95E+008 
   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 =  68.6593 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.869 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    :  1.724E+006
      Log Koc:  6.237 

 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 = 3.773 (BCF = 5935)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.57E+013  hours   (2.737E+012 days)
    Half-Life from Model Lake : 7.167E+014  hours   (2.986E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0405          3.74         1000       
   Water     3.61            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  53.6            1.3e+004     0          
     Persistence Time: 3.64e+003 hr

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