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Search term: MF = 'C_{19}H_{20}N_{4}O_{3}S'
ChemSpider 2D Image | 1-{[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetyl}piperidine-4-carboxylic acid | C19H20N4O3S

1-{[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetyl}piperidine-4-carboxylic acid

  • Molecular FormulaC19H20N4O3S
  • Average mass384.452 Da
  • Monoisotopic mass384.125610 Da
  • ChemSpider ID1788904

More details:

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

1-{[(5-Methyl[1,2,4]triazolo[4,3-a]chinolin-1-yl)sulfanyl]acetyl}-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-{[(5-Methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl}-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-{[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetyl}piperidine-4-carboxylic acid
4-Piperidinecarboxylic acid, 1-[2-[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetyl]- [ACD/Index Name]
Acide 1-{2-[(5-méthyl[1,2,4]triazolo[4,3-a]quinoléin-1-yl)sulfanyl]acétyl}-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-([(5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-YL)THIO]ACETYL)PIPERIDINE-4-CARBOXYLIC ACID
1-[2-({5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}sulfanyl)acetyl]piperidine-4-carboxylic acid
730965-98-7 [RN]
MFCD04622433 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 3.30
ACD/KOC (pH 5.5): 40.53
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 63.3±7.0 dyne/cm
Molar Volume: 260.8±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.7658
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.96 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -20.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9020
   Biowin2 (Non-Linear Model)     :   0.8117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0995
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8086
 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):  1.67E-008 Pa (1.25E-010 mm Hg)
  Log Koa (Koawin est  ): 23.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  180 
       Octanol/air (Koa) model:  3.97E+010 
   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 =  62.2651 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.061 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    :  5.586E+004
      Log Koc:  4.747 

 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: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.086E+018  hours   (2.953E+017 days)
    Half-Life from Model Lake : 7.731E+019  hours   (3.221E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       1.52e-011       4.12         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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