InChI=1/C17H17Cl2NO2/c1-11-6-8-20(9-7-11)17(21)16-5-4-15(22-16)13-3-2-12(18)10-14(13)19/h2-5,10-11H,6-9H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3688917
Empirical Formula:	C₁₇H₁₇Cl₂NO₂
Molecular Weight:	338.2284
Nominal Mass:	337 Da
Average Mass:	338.2284 Da
Monoisotopic Mass:	337.063634 Da

Systematic Name:

1-{[5-(2,4-dichlorophenyl)furan-2-yl]carbonyl}-4-methylpiperidine

SMILES:

O=C(c2oc(c1c(Cl)cc(Cl)cc1)cc2)N3CCC(C)CC3 Copy

InChI:

InChI=1/C17H17Cl2NO2/c1-11-6-8-20(9-7-11)17(21)16-5-4-15(22-16)13-3-2-12(18)10-14(13)19/h2-5,10-11H,6-9H2,1H3 Copy

InChIKey:

ZNXJAEYXKSAAHS-UHFFFAOYAR

Std. InChI:

InChI=1S/C17H17Cl2NO2/c1-11-6-8-20(9-7-11)17(21)16-5-4-15(22-16)13-3-2-12(18)10-14(13)19/h2-5,10-11H,6-9H2,1H3 Copy

Std. InChIKey:

ZNXJAEYXKSAAHS-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	5.03	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.03	ACD/LogD (pH 7.4):	5.03
ACD/BCF (pH 5.5):	3888.47	ACD/BCF (pH 7.4):	3888.47
ACD/KOC (pH 5.5):	12916.89	ACD/KOC (pH 7.4):	12916.89
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	33.45 Å²
Index of Refraction:	1.571	Molar Refractivity:	87.66 cm³
Molar Volume:	266.5 cm³	Polarizability:	34.75 10^-24cm³
Surface Tension:	43.8 dyne/cm	Density:	1.269 g/cm³
Flash Point:	235.9 °C	Enthalpy of Vaporization:	72.82 kJ/mol
Boiling Point:	466.4 °C at 760 mmHg	Vapour Pressure:	7.09E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-008  (Modified Grain method)
    Subcooled liquid VP: 7.32E-007 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):  0.732
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -7.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4318
   Biowin2 (Non-Linear Model)     :   0.0417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9843  (months      )
   Biowin4 (Primary Survey Model) :   3.2345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0223
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5337
 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):  9.76E-005 Pa (7.32E-007 mm Hg)
  Log Koa (Koawin est  ): 12.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  0.468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.526 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6935 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.029E+004
      Log Koc:  4.780 

 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 = 2.905 (BCF = 803.6)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+006  hours   (7.295E+004 days)
    Half-Life from Model Lake :  1.91E+007  hours   (7.959E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00599         3.97         1000       
   Water     7.47            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

SimBioSys LASSO

RSC Databases