ChemSpider 2D Image | vatinoxan | C20H26N4O4S

vatinoxan

  • Molecular FormulaC20H26N4O4S
  • Average mass418.510 Da
  • Monoisotopic mass418.167480 Da
  • ChemSpider ID143789

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

114914-42-0 [RN]
Methanesulfonamide, N-[2-[(2R,12bS)-1,3,4,6,7,12b-hexahydro-2'-oxospiro[2H-benzofuro[2,3-a]quinolizine-2,4'-imidazolidin]-3'-yl]ethyl]- [ACD/Index Name]
MK-467 FREE BASE
N-{2-[(2R,12bS)-2'-Oxo-1,3,4,6,7,12b-hexahydro-3'H-spiro[1-benzofuro[2,3-a]quinolizine-2,4'-imidazolidin]-3'-yl]ethyl}methanesulfonamide [ACD/IUPAC Name]
vatinoxan [French] [INN]
vatinoxan [INN]
vatinoxán [Spanish] [INN]
vatinoxanum [Latin] [INN]
ватиноксан [Russian] [INN]
فاتينوكسان [Arabic] [INN]
More...

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

10620 [DBID]
342EYN0QFD [DBID]
L 659066 [DBID]
MK 467 [DBID]
UNII:342EYN0QFD [DBID]
UNII-342EYN0QFD [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 110.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.28
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 21.15
ACD/KOC (pH 7.4): 278.16
Polar Surface Area: 103 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 290.5±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-013  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  101.6
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7678.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.268E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -16.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2138
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7325  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7340  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3849
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6711
 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):  8.53E-009 Pa (6.4E-011 mm Hg)
  Log Koa (Koawin est  ): 18.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  352 
       Octanol/air (Koa) model:  8.57E+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 = 184.6617 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 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    :  2.008E+005
      Log Koc:  5.303 

 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 = 0.530 (BCF = 3.386)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.293E+015  hours   (1.789E+014 days)
    Half-Life from Model Lake : 4.683E+016  hours   (1.951E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       4.28e-008       1.39         1000       
   Water     34.7            4.32e+003    1000       
   Soil      65.2            8.64e+003    1000       
   Sediment  0.0966          3.89e+004    0          
     Persistence Time: 2.2e+003 hr

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