ChemSpider 2D Image | GBR-12783 | C28H32N2O

GBR-12783

  • Molecular FormulaC28H32N2O
  • Average mass412.566 Da
  • Monoisotopic mass412.251465 Da
  • ChemSpider ID4702243
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(2-(diphenylmethoxy)ethyl)-4-(3-phenyl-2-propenyl)piperazine
1-[2-(Diphenylmethoxy)ethyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1-[2-(Diphenylmethoxy)ethyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-[2-(Diphénylméthoxy)éthyl]-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
GBR-12783
Piperazine, 1-[2-(diphenylmethoxy)ethyl]-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-(2-(Benzhydryloxy)ethyl)-4-cinnamylpiperazine
1-[2-(diphenylmethoxy)ethyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
1-[2-(diphenylmethyl)oxyethyl]-4-(3-phenylprop-2-enyl)piperazine
1-[2-(diphenylmethyl)oxyethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
More...

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

GBR 12783 [DBID]
GBR 12921 [DBID]
GBR-12921 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 550.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 148.1±27.3 °C
Index of Refraction: 1.602
Molar Refractivity: 130.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 188.70
ACD/KOC (pH 5.5): 473.23
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6104.89
ACD/KOC (pH 7.4): 15310.12
Polar Surface Area: 16 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 380.0±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  1.009
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.084E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -11.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1775
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8352  (months      )
   Biowin4 (Primary Survey Model) :   2.6814  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3304
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8638
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 16.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  1.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.1508 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 307.7509 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.657 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.024 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.206E+006
      Log Koc:  6.793 

 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 = 3.278 (BCF = 1896)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.885E+010  hours   (7.853E+008 days)
    Half-Life from Model Lake : 2.056E+011  hours   (8.567E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       2.63e-005       0.706        1000       
   Water     5.47            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.72e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form