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ChemSpider 2D Image | 1-(4-Fluorophenyl)-4-(3,4,6,7,8,12c-hexahydropyrazino[1',2':1,2]pyrido[4,3-b]indol-2(1H)-yl)-1-butanol | C24H28FN3O

1-(4-Fluorophenyl)-4-(3,4,6,7,8,12c-hexahydropyrazino[1',2':1,2]pyrido[4,3-b]indol-2(1H)-yl)-1-butanol

  • Molecular FormulaC24H28FN3O
  • Average mass393.497 Da
  • Monoisotopic mass393.221649 Da
  • ChemSpider ID297973

More details:






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

1-(4-Fluorophenyl)-4-(3,4,6,7,8,12c-hexahydropyrazino[1',2':1,2]pyrido[4,3-b]indol-2(1H)-yl)-1-butanol [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-(3,4,6,7,8,12c-hexahydropyrazino[1',2':1,2]pyrido[4,3-b]indol-2(1H)-yl)-1-butanol [French] [ACD/IUPAC Name]
1-(4-fluorophenyl)-4-(3,4,6,7,8,12c-hexahydropyrazino[1',2':1,2]pyrido[4,3-b]indol-2(1H)-yl)butan-1-ol
1-(4-Fluorphenyl)-4-(3,4,6,7,8,12c-hexahydropyrazino[1',2':1,2]pyrido[4,3-b]indol-2(1H)-yl)-1-butanol [German] [ACD/IUPAC Name]
Pyrazino[1',2':1,2]pyrido[4,3-b]indole-2(1H)-butanol, α-(4-fluorophenyl)-3,4,6,7,8,12c-hexahydro- [ACD/Index Name]
1-(4-Fluoro-phenyl)-4-(3,4,6,7,8,12c-hexahydro-1H-pyrazino[1',2':1,2]pyrido[4,3-b]indol-2-yl)-butan-1-ol
73187-29-8 [RN]
CHEMBL336694

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

NSC349646 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 320.9±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.25
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 11.12
ACD/KOC (pH 7.4): 111.67
Polar Surface Area: 43 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 304.3±5.0 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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  117.5
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.076E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -16.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4469
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4981  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2320
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4020
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 19.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  8.45E+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 = 363.0175 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.214 Min
   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    :  7.983E+005
      Log Koc:  5.902 

 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 = 0.872 (BCF = 7.443)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+015  hours   (8.767E+013 days)
    Half-Life from Model Lake : 2.295E+016  hours   (9.564E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.13e-007       0.707        1000       
   Water     7.65            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  0.164           3.89e+004    0          
     Persistence Time: 6.14e+003 hr




                    

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