ChemSpider 2D Image | anisopirol | C21H27FN2O2

anisopirol

  • Molecular FormulaC21H27FN2O2
  • Average mass358.450 Da
  • Monoisotopic mass358.205658 Da
  • ChemSpider ID12768

More details:

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

(±)-a-(p-Fluorophenyl)-4-(o-methoxyphenyl)-1-piperazinebutanol
1-(4-Fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-butanol [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-[4-(2-méthoxyphényl)-1-pipérazinyl]-1-butanol [French] [ACD/IUPAC Name]
1-(4-Fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol
1-(4-Fluorphenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-butanol [German] [ACD/IUPAC Name]
1-Piperazinebutanol, α-(4-fluorophenyl)-4-(2-methoxyphenyl)- [ACD/Index Name]
442-03-5 [RN]
anisopirol [INN]
anisopirol [French] [INN]
anisopirol [Spanish] [INN]
More...

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

1603 [DBID]
162A01WTAJ [DBID]
UNII:162A01WTAJ [DBID]
02HM92W5K1 [DBID]
BRN 0711238 [DBID]
F44KLY8D9K [DBID]
NSC 167758 [DBID]
NSC167758 [DBID]
R 2159 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 264.8±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 14.79
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 82.63
ACD/KOC (pH 7.4): 622.59
Polar Surface Area: 36 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 310.5±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) =  3.68
    Log Kow (Exper. database match) =  3.40
       Exper. Ref:  Kuipers,W et al. (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-011  (Modified Grain method)
    Subcooled liquid VP: 5.01E-009 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):  70.03
       log Kow used: 3.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  543.7 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 :   1.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.203E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (exp database)
  Log Kaw used:  -12.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3530
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5923  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1334
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2149
 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):  6.68E-007 Pa (5.01E-009 mm Hg)
  Log Koa (Koawin est  ): 15.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49 
       Octanol/air (Koa) model:  1.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.2776 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.475 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6300
      Log Koc:  3.799 

 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 = 1.268 (BCF = 18.54)
       log Kow used: 3.40 (expkow database)

 Volatilization from Water:
    Henry LC:  1.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.315E+010  hours   (3.881E+009 days)
    Half-Life from Model Lake : 1.016E+012  hours   (4.234E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       4.95e-006       0.983        1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.417           3.89e+004    0          
     Persistence Time: 7.42e+003 hr

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