ChemSpider 2D Image | Dimethylhistaprodifen | C22H27N3

Dimethylhistaprodifen

  • Molecular FormulaC22H27N3
  • Average mass333.470 Da
  • Monoisotopic mass333.220490 Da
  • ChemSpider ID8218031

More details:

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

1H-Imidazole-5-ethanamine, 2-(3,3-diphenylpropyl)-N,N-dimethyl- [ACD/Index Name]
2-[2-(3,3-Diphenylpropyl)-1H-imidazol-5-yl]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-[2-(3,3-Diphenylpropyl)-1H-imidazol-5-yl]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[2-(3,3-Diphénylpropyl)-1H-imidazol-5-yl]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
Dimethylhistaprodifen
2-[2-(5,5-Diphenyl-pentyl)-1H-imidazol-4-yl]-ethylamine
2-[2-[3,3-di(phenyl)propyl]-3H-imidazol-4-yl]-N,N-dimethylethanamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.6±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 4.20
ACD/KOC (pH 7.4): 21.60
Polar Surface Area: 32 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 307.9±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  16.78
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41319 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 :   3.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.641E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -8.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8037
   Biowin2 (Non-Linear Model)     :   0.7990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0269  (months      )
   Biowin4 (Primary Survey Model) :   2.8828  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2959
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2842
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 13.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  3.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5463 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.075E+005
      Log Koc:  5.784 

 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 = 2.613 (BCF = 410.4)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.09E+007  hours   (1.288E+006 days)
    Half-Life from Model Lake : 3.371E+008  hours   (1.405E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0118          1.26         1000       
   Water     9.64            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  5.95            1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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