ChemSpider 2D Image | BM212 | C23H25Cl2N3

BM212

  • Molecular FormulaC23H25Cl2N3
  • Average mass414.371 Da
  • Monoisotopic mass413.142548 Da
  • ChemSpider ID402260

More details:

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

1-{[1,5-Bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]methyl}-4-methylpiperazine [ACD/IUPAC Name]
1-{[1,5-Bis(4-chlorophényl)-2-méthyl-1H-pyrrol-3-yl]méthyl}-4-méthylpipérazine [French] [ACD/IUPAC Name]
1-{[1,5-Bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl}-4-methylpiperazine
1-{[1,5-Bis(4-chlorphenyl)-2-methyl-1H-pyrrol-3-yl]methyl}-4-methylpiperazin [German] [ACD/IUPAC Name]
146204-42-4 [RN]
BM212
Piperazine, 1-[[1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]methyl]-4-methyl- [ACD/Index Name]
1-((1,5-Bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methylpiperazine
1-[[1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]methyl]-4-methyl-piperazine
1-[[1,5-bis(4-chlorophenyl)-2-methyl-3-pyrrolyl]methyl]-4-methylpiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BM-212 [DBID]
U9HSU4GZWL [DBID]
AIDS009413 [DBID]
AIDS-009413 [DBID]
UNII:U9HSU4GZWL [DBID]
UNII-U9HSU4GZWL [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.3±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 119.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 41.48
ACD/KOC (pH 5.5): 122.32
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 1979.56
ACD/KOC (pH 7.4): 5837.86
Polar Surface Area: 11 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 337.9±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-011  (Modified Grain method)
    Subcooled liquid VP: 8.1E-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):  0.8758
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.897E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -14.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1704
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2858  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2747  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5389
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9158
 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):  1.08E-006 Pa (8.1E-009 mm Hg)
  Log Koa (Koawin est  ): 19.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78 
       Octanol/air (Koa) model:  4.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.8231 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.012 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.15E+007
      Log Koc:  7.061 

 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 = 3.323 (BCF = 2106)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.885E+012  hours   (2.035E+011 days)
    Half-Life from Model Lake : 5.329E+013  hours   (2.22E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       5.31e-008       0.667        1000       
   Water     2.49            4.32e+003    1000       
   Soil      77.7            8.64e+003    1000       
   Sediment  19.9            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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