ChemSpider 2D Image | (S)-mozavaptan | C27H29N3O2

(S)-mozavaptan

  • Molecular FormulaC27H29N3O2
  • Average mass427.538 Da
  • Monoisotopic mass427.225983 Da
  • ChemSpider ID9616605

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-mozavaptan
157378-41-1 [RN]
Benzamide, N-[4-[[(5S)-5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl- [ACD/Index Name]
N-(4-{[(5S)-5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl}phenyl)-2-methylbenzamid [German] [ACD/IUPAC Name]
N-(4-{[(5S)-5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl}phenyl)-2-methylbenzamide [ACD/IUPAC Name]
N-(4-{[(5S)-5-(Diméthylamino)-2,3,4,5-tétrahydro-1H-1-benzazépin-1-yl]carbonyl}phényl)-2-méthylbenzamide [French] [ACD/IUPAC Name]
137975-06-5 [RN]
Mozavaptan [INN] [Wiki]
MOZAVAPTAN, (S)-
N-[4-[(5S)-5-dimethylamino2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R19ZD2270O [DBID]
UNII:R19ZD2270O [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.2±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.64
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 31.29
ACD/KOC (pH 7.4): 207.12
Polar Surface Area: 53 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 350.7±5.0 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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-014  (Modified Grain method)
    Subcooled liquid VP: 1.58E-011 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):  0.413
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.223E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -12.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8137
   Biowin2 (Non-Linear Model)     :   0.6625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8163  (months      )
   Biowin4 (Primary Survey Model) :   3.2852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2011
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3776
 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):  2.11E-009 Pa (1.58E-011 mm Hg)
  Log Koa (Koawin est  ): 17.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  3.04E+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 = 129.2943 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 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    :  1.465E+005
      Log Koc:  5.166 

 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 = 2.635 (BCF = 431.2)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.869E+011  hours   (1.195E+010 days)
    Half-Life from Model Lake :  3.13E+012  hours   (1.304E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00195         1.99         1000       
   Water     8.17            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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