ChemSpider 2D Image | (4-Benzyl-1-piperidinyl)[3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropyl]methanone | C20H25Cl2NO

(4-Benzyl-1-piperidinyl)[3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropyl]methanone

  • Molecular FormulaC20H25Cl2NO
  • Average mass366.325 Da
  • Monoisotopic mass365.131317 Da
  • ChemSpider ID2208009

More details:






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

(4-Benzyl-1-piperidinyl)[3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropyl]methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)[3-(2,2-dichlorovinyl)-2,2-diméthylcyclopropyl]méthanone [French] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)[3-(2,2-dichlorvinyl)-2,2-dimethylcyclopropyl]methanon [German] [ACD/IUPAC Name]
(4-Benzylpiperidin-1-yl)[3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropyl]methanone
Methanone, [3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl][4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
(4-benzylpiperidin-1-yl)[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methanone
3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropyl 4-benzylpiperidyl ketone
4-benzyl-1-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]piperidine
4-benzyl-1-{[3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropyl]carbonyl}piperidine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.5±25.9 °C
Index of Refraction: 1.605
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 11999.26
ACD/KOC (pH 5.5): 28936.58
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 11999.27
ACD/KOC (pH 7.4): 28936.62
Polar Surface Area: 20 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 296.7±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-006 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):  0.02092
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055861 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -6.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5593
   Biowin2 (Non-Linear Model)     :   0.0721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1063  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0726
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0705
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 12.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  2.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2474 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.112 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.179E+005
      Log Koc:  5.621 

 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 = 4.144 (BCF = 1.393e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.019E+005  hours   (8413 days)
    Half-Life from Model Lake : 2.203E+006  hours   (9.178E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.007           6.19         1000       
   Water     1               4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  45.1            3.89e+004    0          
     Persistence Time: 1.24e+004 hr




                    

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