InChI=1/C18H21BrN2/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9H,10-15H2

Inherent Properties, Identifiers and References

ChemSpider ID:	667983
Empirical Formula:	C₁₈H₂₁BrN₂
Molecular Weight:	345.2767
Nominal Mass:	344 Da
Average Mass:	345.2767 Da
Monoisotopic Mass:	344.088804 Da

Systematic Name:

1-benzyl-4-(4-bromobenzyl)piperazine

SMILES:

Brc1ccc(cc1)CN2CCN(CC2)Cc3ccccc3 Copy

InChI:

InChI=1/C18H21BrN2/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9H,10-15H2 Copy

InChIKey:

DNJUEFWUOICZCD-UHFFFAOYAN

Std. InChI:

InChI=1S/C18H21BrN2/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9H,10-15H2 Copy

Std. InChIKey:

DNJUEFWUOICZCD-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.22	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	6.48 Å²
Index of Refraction:	1.618	Molar Refractivity:	91.6 cm³
Molar Volume:	261.3 cm³	Polarizability:	36.31 10^-24cm³
Surface Tension:	49.1 dyne/cm	Density:	1.321 g/cm³
Flash Point:	210.1 °C	Enthalpy of Vaporization:	67.81 kJ/mol
Boiling Point:	423.7 °C at 760 mmHg	Vapour Pressure:	2.18E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-007  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  29.73
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.698E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -8.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1904
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8125  (months      )
   Biowin4 (Primary Survey Model) :   2.6250  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2765
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4490
 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):  0.000764 Pa (5.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  1.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.4490 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.244E+005
      Log Koc:  5.351 

 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 = 2.325 (BCF = 211.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.956E+007  hours   (1.648E+006 days)
    Half-Life from Model Lake : 4.316E+008  hours   (1.798E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.000151        1.29         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

SimBioSys LASSO

RSC Databases