ChemSpider 2D Image | (3S)-3-({[1-Oxo-7-(1-piperazinyl)-3,4-dihydro-2(1H)-isoquinolinyl]acetyl}amino)-4-pentynoic acid | C20H24N4O4

(3S)-3-({[1-Oxo-7-(1-piperazinyl)-3,4-dihydro-2(1H)-isoquinolinyl]acetyl}amino)-4-pentynoic acid

  • Molecular FormulaC20H24N4O4
  • Average mass384.429 Da
  • Monoisotopic mass384.179749 Da
  • ChemSpider ID154432
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-({[1-Oxo-7-(1-piperazinyl)-3,4-dihydro-2(1H)-isochinolinyl]acetyl}amino)-4-pentinsäure [German] [ACD/IUPAC Name]
(3S)-3-({[1-Oxo-7-(1-piperazinyl)-3,4-dihydro-2(1H)-isoquinolinyl]acetyl}amino)-4-pentynoic acid [ACD/IUPAC Name]
4-Pentynoic acid, 3-[[2-[3,4-dihydro-1-oxo-7-(1-piperazinyl)-2(1H)-isoquinolinyl]acetyl]amino]-, (3S)- [ACD/Index Name]
Acide (3S)-3-({2-[1-oxo-7-(1-pipérazinyl)-3,4-dihydro-2(1H)-isoquinoléinyl]acétyl}amino)-4-pentynoïque [French] [ACD/IUPAC Name]
(S)-3-[2-(1-Oxo-7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-acetylamino]-pent-4-ynoic acid
182198-53-4 [RN]
3-[2-(1-Oxo-7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-acetylamino]-pent-4-ynoic acid(L-767679)
4-Pentynoic acid, 3-(((3,4-dihydro-1-oxo-7-(1-piperazinyl)-2(1H)-isoquinolinyl)acetyl)amino)-, (3S)-
L 767679

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

L-767679 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 748.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 406.5±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 296.9±3.0 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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-016  (Modified Grain method)
    Subcooled liquid VP: 6.88E-013 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):  1169
       log Kow used: -0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.650E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -19.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0608
   Biowin2 (Non-Linear Model)     :   0.9543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0671
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1325
 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):  9.17E-011 Pa (6.88E-013 mm Hg)
  Log Koa (Koawin est  ): 19.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E+004 
       Octanol/air (Koa) model:  2.84E+006 
   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 = 228.3914 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  239.2
      Log Koc:  2.379 

 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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.629E+018  hours   (1.929E+017 days)
    Half-Life from Model Lake :  5.05E+019  hours   (2.104E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.27e-008       1.12         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr


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