ChemSpider 2D Image | N-Benzhydrylpiperazine | C17H20N2

N-Benzhydrylpiperazine

  • Molecular FormulaC17H20N2
  • Average mass252.354 Da
  • Monoisotopic mass252.162643 Da
  • ChemSpider ID63238

More details:






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

1-(Diphenylmethyl)piperazin [German] [ACD/IUPAC Name]
1-(Diphenylmethyl)piperazine [ACD/IUPAC Name]
1-(Diphénylméthyl)pipérazine [French] [ACD/IUPAC Name]
841-77-0 [RN]
Diphenylmethylpiperazine
N-Benzhydrylpiperazine
Piperazine, 1- (diphenylmethyl)-
Piperazine, 1-(diphenylmethyl)- [ACD/Index Name]
(diphenylmethyl)piperazine
1-(DiPhenyl-Methyl)Piperazine
More...

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

43124_FLUKA [DBID]
BAS 16339103 [DBID]
BRN 0222773 [DBID]
CBDivE_013583 [DBID]
CBDivE_013587 [DBID]
CCRIS 4693 [DBID]
ChemDiv3_014411 [DBID]
EU-0066577 [DBID]
MFCD00038379 [DBID]
NSC 35536 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Novochemy [NC-30377]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30377]
      20/22-36/37/38 Alfa Aesar L11530
      26-36/37 Alfa Aesar L11530
      36/37/38 Novochemy [NC-30377]
      GHS07 Biosynth Q-102268
      GHS07; GHS09 Novochemy [NC-30377]
      H302 Biosynth Q-102268
      H302-H332-H315-H319-H335 Alfa Aesar L11530
      H304; H332; H403 Novochemy [NC-30377]
      HARMFUL / IRRITANT Alfa Aesar L11530
      Harmful/Air Sensitive/Store under Argon SynQuest 3H32-1-T2
      IRRITANT Matrix Scientific 020907
      Irritant SynQuest 3H32-1-T2, 65221
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L11530
      P301+P312; P330 Biosynth Q-102268
      P332+P313; P305+P351+P338 Novochemy [NC-30377]
      R22 Novochemy [NC-30377]
      Warning Alfa Aesar L11530
      Warning Biosynth Q-102268
      Warning Novochemy [NC-30377]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L11530
  • Gas Chromatography
    • Retention Index (Kovats):

      2260 (estimated with error: 83) NIST Spectra mainlib_341143
      2219 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 841770; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 140.5±16.1 °C
Index of Refraction: 1.584
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 2.96
ACD/KOC (pH 7.4): 26.77
Polar Surface Area: 15 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 235.7±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-006  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  1039
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2889.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.309E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -8.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8322
   Biowin2 (Non-Linear Model)     :   0.8711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0612
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0264
 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):  0.00468 Pa (3.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000641 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.0300 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.064E+005
      Log Koc:  5.027 

 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 = 1.421 (BCF = 26.35)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.953E+007  hours   (1.23E+006 days)
    Half-Life from Model Lake : 3.221E+008  hours   (1.342E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.000255        1.29         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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