ChemSpider 2D Image | Histaprodifen | C20H23N3

Histaprodifen

  • Molecular FormulaC20H23N3
  • Average mass305.417 Da
  • Monoisotopic mass305.189209 Da
  • ChemSpider ID8623251

More details:

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

1H-Imidazole-4-ethanamine, 2-(3,3-diphenylpropyl)- [ACD/Index Name]
2-[2-(3,3-Diphenylpropyl)-1H-imidazol-4-yl]ethanamin [German] [ACD/IUPAC Name]
2-[2-(3,3-Diphenylpropyl)-1H-imidazol-4-yl]ethanamine [ACD/IUPAC Name]
2-[2-(3,3-Diphénylpropyl)-1H-imidazol-4-yl]éthanamine [French] [ACD/IUPAC Name]
Histaprodifen
2-[2-(3,3-Diphenyl-propyl)-1H-imidazol-4-yl]-ethylamine
2-[2-(3,3-diphenylpropyl)-1H-imidazol-5-yl]ethanamine
2-[2-[3,3-di(phenyl)propyl]-3H-imidazol-4-yl]ethanamine
222545-59-7 [RN]
86579-06-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 545.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 317.9±17.3 °C
Index of Refraction: 1.617
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 11.53
Polar Surface Area: 55 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 271.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  93.12
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.834E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -9.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1762
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0951
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1270
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 13.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  3.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.0167 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.775E+005
      Log Koc:  5.577 

 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 = 2.092 (BCF = 123.5)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.427E+008  hours   (5.946E+006 days)
    Half-Life from Model Lake : 1.557E+009  hours   (6.487E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00486         1.65         1000       
   Water     11.8            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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