ChemSpider 2D Image | sabiporide | C18H19F3N6O2

sabiporide

  • Molecular FormulaC18H19F3N6O2
  • Average mass408.378 Da
  • Monoisotopic mass408.152161 Da
  • ChemSpider ID8043806

More details:

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

324758-66-9 [RN]
Benzamide, N-(diaminomethylene)-4-[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]-3-(trifluoromethyl)- [ACD/Index Name]
N-(Diaminomethylen)-4-[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]-3-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
N-(Diaminomethylene)-4-[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]-3-(trifluoromethyl)benzamide [ACD/IUPAC Name]
N-(Diaminométhylène)-4-[4-(1H-pyrrol-2-ylcarbonyl)-1-pipérazinyl]-3-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
sabiporida [Spanish] [INN]
sabiporide [INN]
sabiporide [French] [INN]
sabiporidum [Latin] [INN]
U52APA00X7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8071 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 671.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 359.8±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 97.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.26
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 39.40
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 45.19
Polar Surface Area: 121 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 269.9±7.0 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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-012  (Modified Grain method)
    Subcooled liquid VP: 7.64E-010 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):  87.75
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8679e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.156E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -19.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0376
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4747  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2807
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8593
 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):  1.02E-007 Pa (7.64E-010 mm Hg)
  Log Koa (Koawin est  ): 19.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.5 
       Octanol/air (Koa) model:  2.07E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.9168 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.467E+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 = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.523E+018  hours   (1.051E+017 days)
    Half-Life from Model Lake : 2.752E+019  hours   (1.147E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.76e-012       1.63         1000       
   Water     52.7            4.32e+003    1000       
   Soil      47.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.54e+003 hr

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