ChemSpider 2D Image | 4'-Bromo-.Alpha.-Pyrrolidinopentiophenone | C15H20BrNO

4'-Bromo-α-Pyrrolidinopentiophenone

  • Molecular FormulaC15H20BrNO
  • Average mass310.229 Da
  • Monoisotopic mass309.072815 Da
  • ChemSpider ID9395653

More details:

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

1-(4-Bromophenyl)-2-(1-pyrrolidinyl)-1-pentanone [ACD/IUPAC Name]
1-(4-Bromophényl)-2-(1-pyrrolidinyl)-1-pentanone [French] [ACD/IUPAC Name]
1-(4-bromophenyl)-2-(pyrrolidin-1-yl)pentan-1-one
1-(4-Bromphenyl)-2-(1-pyrrolidinyl)-1-pentanon [German] [ACD/IUPAC Name]
1-Pentanone, 1-(4-bromophenyl)-2-(1-pyrrolidinyl)- [ACD/Index Name]
4'-Bromo-α-Pyrrolidinopentiophenone
1-(4-bromophenyl)-2-pyrrolidin-1-yl-pentan-1-one
1-(4-bromphenyl)-2-(pyrrolidine-1-yl)pentan-1-one [ACD/IUPAC Name]
4Br-a α -PVP
4-bromo-α-pyrrolidinvalerophenone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 396.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.8±23.7 °C
Index of Refraction: 1.560
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 8.01
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 59.64
ACD/KOC (pH 7.4): 408.99
Polar Surface Area: 20 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 240.5±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-006  (Modified Grain method)
    Subcooled liquid VP: 8.37E-005 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):  8.654
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.151E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -5.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2911
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1003  (months      )
   Biowin4 (Primary Survey Model) :   2.9364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1492
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6859
 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):  0.0112 Pa (8.37E-005 mm Hg)
  Log Koa (Koawin est  ): 10.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000269 
       Octanol/air (Koa) model:  0.0054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00962 
       Mackay model           :  0.0211 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0434 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4360
      Log Koc:  3.639 

 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 = 2.157 (BCF = 143.4)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.467E+004  hours   (611.3 days)
    Half-Life from Model Lake : 1.602E+005  hours   (6675 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.0472          2.44         1000       
   Water     9.73            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  19.1            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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