ChemSpider 2D Image | fluspirilene | C29H31F2N3O

fluspirilene

  • Molecular FormulaC29H31F2N3O
  • Average mass475.573 Da
  • Monoisotopic mass475.243530 Da
  • ChemSpider ID3279

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

1,3,8-Triazaspiro(4.5)decan-4-one, 8-(4,4-bis(4-fluorophenyl)butyl)-1-phenyl-
1,3,8-Triazaspiro[4.5]decan-4-one, 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl- [ACD/Index Name]
1801
1841-19-6 [RN]
217-418-6 [EINECS]
8-[4,4-Bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one [ACD/IUPAC Name]
8-[4,4-Bis(4-fluorophényl)butyl]-1-phényl-1,3,8-triazaspiro[4.5]décan-4-one [French] [ACD/IUPAC Name]
8-[4,4-Bis(4-fluorphenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-on [German] [ACD/IUPAC Name]
C5QA4GLR9M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0633853 [DBID]
D02629 [DBID]
EU-0100518 [DBID]
F100_SIGMA [DBID]
Lopac-F-100 [DBID]
MLS000069357 [DBID]
NCGC00015424-01 [DBID]
NCGC00016595-01 [DBID]
Prestwick0_000906 [DBID]
Prestwick1_000906 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 668.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.3±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 134.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 3.19
ACD/KOC (pH 5.5): 11.25
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 56.10
ACD/KOC (pH 7.4): 197.77
Polar Surface Area: 36 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 377.9±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) =  5.59
    Log Kow (Exper. database match) =  5.86
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  0.01015
       log Kow used: 5.86 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  10 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80788 mg/L
    Wat Sol (Exper. database match) =  10.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.522E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (exp database)
  Log Kaw used:  -10.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3004
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5055  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6009  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2994
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8416
 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):  6.51E-009 Pa (4.88E-011 mm Hg)
  Log Koa (Koawin est  ): 16.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  461 
       Octanol/air (Koa) model:  6.84E+003 
   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 = 292.9508 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.288 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    :  2.264E+007
      Log Koc:  7.355 

 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 = 3.812 (BCF = 6489)
       log Kow used: 5.86 (expkow database)

 Volatilization from Water:
    Henry LC:  6.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.008E+009  hours   (8.365E+007 days)
    Half-Life from Model Lake :  2.19E+010  hours   (9.125E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.00391         0.876        1000       
   Water     1.76            4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  45.7            3.89e+004    0          
     Persistence Time: 8.99e+003 hr




                    

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