ChemSpider 2D Image | 2-[2-fluoro-5-(4-methyl-1-piperazinyl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline | C20H23FN4O2

2-[2-fluoro-5-(4-methyl-1-piperazinyl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline

  • Molecular FormulaC20H23FN4O2
  • Average mass370.421 Da
  • Monoisotopic mass370.180511 Da
  • ChemSpider ID10177554

More details:

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

2-[2-Fluor-5-(4-methyl-1-piperazinyl)-4-nitrophenyl]-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-[2-Fluoro-5-(4-méthyl-1-pipérazinyl)-4-nitrophényl]-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-[2-Fluoro-5-(4-methyl-1-piperazinyl)-4-nitrophenyl]-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
2-[2-fluoro-5-(4-methyl-1-piperazinyl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
2-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-1,2,3,4-tetrahydroisoquinoline
Isoquinoline, 2-[2-fluoro-5-(4-methyl-1-piperazinyl)-4-nitrophenyl]-1,2,3,4-tetrahydro- [ACD/Index Name]
2-[2-fluoro-5-(4-methylpiperazino)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline

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

MLS000585706 [DBID]
SMR000204269 [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: 570.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.1±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 14.26
ACD/KOC (pH 5.5): 75.10
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 453.11
ACD/KOC (pH 7.4): 2386.98
Polar Surface Area: 56 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 290.9±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-007 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):  11.12
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.722E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -10.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1049
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9648  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2858  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7776
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9839
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  23.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.5200 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.300 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.866E+005
      Log Koc:  5.271 

 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 = 2.221 (BCF = 166.4)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.223E+008  hours   (3.01E+007 days)
    Half-Life from Model Lake :  7.88E+009  hours   (3.283E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       2.54e-005       0.777        1000       
   Water     4.3             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.05            3.89e+004    0          
     Persistence Time: 7.91e+003 hr

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