ChemSpider 2D Image | AM-36 | C27H39ClN2O2

AM-36

  • Molecular FormulaC27H39ClN2O2
  • Average mass459.064 Da
  • Monoisotopic mass458.270020 Da
  • ChemSpider ID8066061

More details:






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

199467-52-2 [RN]
1-Piperazineethanol, 4-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-α-(4-chlorophenyl)- [ACD/Index Name]
4-({4-[2-(4-Chlorophenyl)-2-hydroxyethyl]-1-piperazinyl}methyl)-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-({4-[2-(4-Chlorophényl)-2-hydroxyéthyl]-1-pipérazinyl}méthyl)-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
4-({4-[2-(4-Chlorphenyl)-2-hydroxyethyl]-1-piperazinyl}methyl)-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
AM-36
1-PIPERAZINEETHANOL, 4-[[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]METHYL]-A-(4-CHLOROPHENYL)-, HYD

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

08OBY024NY [DBID]
UNII:08OBY024NY [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 542.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 281.9±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 133.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 390.22
ACD/KOC (pH 5.5): 1027.06
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 6911.28
ACD/KOC (pH 7.4): 18190.61
Polar Surface Area: 47 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 407.2±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-014  (Modified Grain method)
    Subcooled liquid VP: 8.63E-012 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):  3.289
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.165E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -16.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1573
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2606  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3063  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3419
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6492
 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):  1.15E-009 Pa (8.63E-012 mm Hg)
  Log Koa (Koawin est  ): 21.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+003 
       Octanol/air (Koa) model:  2.77E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.5820 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.779E+006
      Log Koc:  6.250 

 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 = 1.975 (BCF = 94.39)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.293E+014  hours   (3.039E+013 days)
    Half-Life from Model Lake : 7.956E+015  hours   (3.315E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       4.03e-007       1.16         1000       
   Water     3.06            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.9            3.89e+004    0          
     Persistence Time: 9.24e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement