PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Mosapramine | C28H35ClN4O

Mosapramine

  • Molecular FormulaC28H35ClN4O
  • Average mass479.057 Da
  • Monoisotopic mass478.249939 Da
  • ChemSpider ID4107

More details:



Featured data source



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

(±)-1'-[3-(3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]hexahydrospiro[imidazo[1,2-a]pyridine-3(2H),4'-piperidin]-2-one
04UZQ7O9SJ
1'-[3-(3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]-1,2,3,5,6,7,8,8a-octahydro-2-oxoimidazo[1,2-a]-pyridine-3-spiro-4'-piperidine
1'-[3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]hexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-2-one [ACD/IUPAC Name]
6704
89419-40-9 [RN]
Cremin [INN] [Trade name]
Mosapramine [INN] [Wiki]
Spiro[imidazo[1,2-a]pyridine-3(2H),4'-piperidin]-2-one, 1'-[3-(3-chloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]hexahydro- [ACD/Index Name]
UNII:04UZQ7O9SJ
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.2±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 137.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 4.28
ACD/KOC (pH 5.5): 14.13
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 90.37
ACD/KOC (pH 7.4): 298.23
Polar Surface Area: 39 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 369.7±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-014  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.03159
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.148E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -12.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1268
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8617  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1754  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4383
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.9920
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 17.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  5.15E+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 = 297.7017 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.869 Min
   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    :  3.522E+006
      Log Koc:  6.547 

 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 = 3.348 (BCF = 2227)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.045E+010  hours   (2.519E+009 days)
    Half-Life from Model Lake : 6.594E+011  hours   (2.748E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.00221         0.83         1000       
   Water     2.84            4.32e+003    1000       
   Soil      73              8.64e+003    1000       
   Sediment  24.1            3.89e+004    0          
     Persistence Time: 8.38e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement