ChemSpider 2D Image | 1-Benzyl-4-[(R)-[4-(dimethylamino)phenyl](1-isopropyl-1H-tetrazol-5-yl)methyl]piperazinediium | C24H35N7

1-Benzyl-4-[(R)-[4-(dimethylamino)phenyl](1-isopropyl-1H-tetrazol-5-yl)methyl]piperazinediium

  • Molecular FormulaC24H35N7
  • Average mass421.581 Da
  • Monoisotopic mass421.294312 Da
  • ChemSpider ID5713635

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Benzyl-4-[(R)-[4-(dimethylamino)phenyl](1-isopropyl-1H-tetrazol-5-yl)methyl]piperazindiium [German] [ACD/IUPAC Name]
1-Benzyl-4-[(R)-[4-(dimethylamino)phenyl](1-isopropyl-1H-tetrazol-5-yl)methyl]piperazinediium [ACD/IUPAC Name]
1-Benzyl-4-[(R)-[4-(diméthylamino)phényl](1-isopropyl-1H-tétrazol-5-yl)méthyl]pipérazinediium [French] [ACD/IUPAC Name]
Piperazinium, 1-[(R)-[4-(dimethylamino)phenyl][1-(1-methylethyl)-1H-tetrazol-5-yl]methyl]-4-(phenylmethyl)- [ACD/Index Name]

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

ZINC04855823 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 601.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.4±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 7.44
ACD/KOC (pH 5.5): 70.62
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 85.35
ACD/KOC (pH 7.4): 810.32
Polar Surface Area: 56 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-011  (Modified Grain method)
    Subcooled liquid VP: 7.41E-009 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):  109.4
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6258.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.836E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -13.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0601
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5296  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3833  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7522
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9676
 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):  9.88E-007 Pa (7.41E-009 mm Hg)
  Log Koa (Koawin est  ): 16.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  8.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 406.2685 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.956 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.946E+006
      Log Koc:  6.842 

 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 = 1.404 (BCF = 25.33)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.173E+012  hours   (1.322E+011 days)
    Half-Life from Model Lake : 3.461E+013  hours   (1.442E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.64e-007       0.632        1000       
   Water     9.16            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.135           3.89e+004    0          
     Persistence Time: 5.58e+003 hr

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