ChemSpider 2D Image | Timelotem | C17H18FN3S

Timelotem

  • Molecular FormulaC17H18FN3S
  • Average mass315.408 Da
  • Monoisotopic mass315.120544 Da
  • ChemSpider ID59256

More details:

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

(±)-10-Fluoro-1,2,3,4,4a,5-hexahydro-3-methyl-7-(2-thienyl)pyrazino(1,2-a)(1,4)benzodiazepine
10-Fluor-3-methyl-7-(2-thienyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,4]benzodiazepin [German] [ACD/IUPAC Name]
10-Fluoro-1,2,3,4,4a,5-hexahydro-3-methyl-7-(2-thienyl)pyrazino[1,2-a][1,4]benzodiazepine
10-Fluoro-3-methyl-7-(2-thienyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,4]benzodiazepine [ACD/IUPAC Name]
10-Fluoro-3-méthyl-7-(2-thiényl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a][1,4]benzodiazépine [French] [ACD/IUPAC Name]
120106-97-0 [RN]
120106-98-1 [RN]
96306-34-2 [RN]
9B2BQO7LIL
FW973BEK25
More...

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

090DE9CRP1 [DBID]
5775 [DBID]
UNII:090DE9CRP1 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 429.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.7±28.7 °C
Index of Refraction: 1.683
Molar Refractivity: 89.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 15.03
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 98.59
ACD/KOC (pH 7.4): 720.42
Polar Surface Area: 47 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 235.1±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-007  (Modified Grain method)
    Subcooled liquid VP: 4.21E-006 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):  14.51
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.690E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -8.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6231
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5856  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2374
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4064
 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):  0.000561 Pa (4.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00534 
       Octanol/air (Koa) model:  0.308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.7614 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.496 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.426E+004
      Log Koc:  4.926 

 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 = 1.858 (BCF = 72.11)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.549E+007  hours   (1.062E+006 days)
    Half-Life from Model Lake :  2.78E+008  hours   (1.158E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       9.45e-005       0.783        1000       
   Water     5.34            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.353           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

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