ChemSpider 2D Image | (3-Bromo-4-isopropoxyphenyl)(1-piperidinyl)methanone | C15H20BrNO2

(3-Bromo-4-isopropoxyphenyl)(1-piperidinyl)methanone

  • Molecular FormulaC15H20BrNO2
  • Average mass326.229 Da
  • Monoisotopic mass325.067749 Da
  • ChemSpider ID12570329

More details:

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

(3-Brom-4-isopropoxyphenyl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(3-Bromo-4-isopropoxyphenyl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(3-Bromo-4-isopropoxyphényl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3-bromo-4-(1-methylethoxy)phenyl]-1-piperidinyl- [ACD/Index Name]
(3-Bromo-4-isopropoxy-phenyl)-piperidin-1-yl-methanone
(3-bromo-4-propan-2-yloxyphenyl)-piperidin-1-ylmethanone
[3-bromo-4-(propan-2-yloxy)phenyl](piperidin-1-yl)methanone
1-(3-bromo-4-isopropoxybenzoyl)piperidine
1-[3-BROMO-4-(PROPAN-2-YLOXY)BENZOYL]PIPERIDINE
2-bromo-4-(1-piperidinylcarbonyl)phenyl isopropyl ether
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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: 439.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.8±25.9 °C
    Index of Refraction: 1.557
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 295.29
    ACD/KOC (pH 5.5): 2040.83
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 295.29
    ACD/KOC (pH 7.4): 2040.83
    Polar Surface Area: 30 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 248.1±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  3.508
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.929 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -7.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8240
   Biowin2 (Non-Linear Model)     :   0.8372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2299  (months      )
   Biowin4 (Primary Survey Model) :   3.5061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3037
   Biowin6 (MITI Non-Linear Model):   0.1545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7651
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 11.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4465 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2278
      Log Koc:  3.357 

 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 = 2.356 (BCF = 227)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+006  hours   (9.642E+004 days)
    Half-Life from Model Lake : 2.524E+007  hours   (1.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00224         5.53         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.4             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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