InChI=1/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	103689
Empirical Formula:	C₁₈H₂₃N₃O₂
Molecular Weight:	313.3941
Nominal Mass:	313 Da
Average Mass:	313.3941 Da
Monoisotopic Mass:	313.179027 Da

Systematic Name:

1-(3,4-dimethoxybenzyl)-4-(pyridin-2-yl)piperazine

SMILES:

O(c1ccc(cc1OC)CN3CCN(c2ncccc2)CC3)C Copy

InChI:

InChI=1/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3 Copy

InChIKey:

SWIHAXIVHRTFQL-UHFFFAOYAR

Std. InChI:

InChI=1S/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3 Copy

Std. InChIKey:

SWIHAXIVHRTFQL-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.12	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.28	ACD/LogD (pH 7.4):	1.2
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	2.9
ACD/KOC (pH 5.5):	1.35	ACD/KOC (pH 7.4):	40.88
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	37.83 Å²
Index of Refraction:	1.58	Molar Refractivity:	90.63 cm³
Molar Volume:	272.2 cm³	Polarizability:	35.93 10^-24cm³
Surface Tension:	47.2 dyne/cm	Density:	1.15 g/cm³
Flash Point:	227.9 °C	Enthalpy of Vaporization:	71.26 kJ/mol
Boiling Point:	453.3 °C at 760 mmHg	Vapour Pressure:	2.1E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-008  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  677.3
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.571E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -12.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2971
   Biowin2 (Non-Linear Model)     :   0.0461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0486
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6311
 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):  0.000425 Pa (3.19E-006 mm Hg)
  Log Koa (Koawin est  ): 14.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00705 
       Octanol/air (Koa) model:  237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.1125 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8824
      Log Koc:  3.946 

 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 = 1.273 (BCF = 18.73)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.128E+011  hours   (4.699E+009 days)
    Half-Life from Model Lake :  1.23E+012  hours   (5.127E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       3.38e-008       1.33         1000       
   Water     11.3            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.94e+003 hr

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