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ChemSpider 2D Image | MFCD01912997 | C18H20BrN3

MFCD01912997

  • Molecular FormulaC18H20BrN3
  • Average mass358.276 Da
  • Monoisotopic mass357.084045 Da
  • ChemSpider ID4499988

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Benzyl-1-piperazinyl)-1-(3-bromophenyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Benzyl-1-pipérazinyl)-1-(3-bromophényl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-(4-Benzyl-1-piperazinyl)-1-(3-bromphenyl)methanimin [German] [ACD/IUPAC Name]
1-Piperazinamine, N-[(1E)-(3-bromophenyl)methylene]-4-(phenylmethyl)- [ACD/Index Name]
MFCD01912997
(4-BENZYL-PIPERAZIN-1-YL)-(3-BROMO-BENZYLIDENE)-AMINE
4-benzyl-N-[(3-bromophenyl)methylidene]piperazin-1-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.7±28.7 °C
Index of Refraction: 1.616
Molar Refractivity: 96.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 44.62
ACD/KOC (pH 5.5): 257.43
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 482.41
ACD/KOC (pH 7.4): 2782.93
Polar Surface Area: 19 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 275.7±7.0 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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-008  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  3.149
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -8.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3895
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0386  (months      )
   Biowin4 (Primary Survey Model) :   2.8942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1844
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3338
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1194 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.51E+005
      Log Koc:  5.741 

 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 = 2.225 (BCF = 167.8)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.308E+007  hours   (1.378E+006 days)
    Half-Life from Model Lake : 3.609E+008  hours   (1.504E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.000231        2.02         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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