ChemSpider 2D Image | Etifelmine | C17H19N

Etifelmine

  • Molecular FormulaC17H19N
  • Average mass237.339 Da
  • Monoisotopic mass237.151749 Da
  • ChemSpider ID62073

More details:






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

1146-95-8 [RN]
1-Butanamine, 2-(diphenylmethylene)- [ACD/Index Name]
1ZFB1FR98E
2-(Diphenylmethylen)-1-butanamin [German] [ACD/IUPAC Name]
2-(Diphenylmethylene)-1-butanamine [ACD/IUPAC Name]
2-(Diphénylméthylène)-1-butanamine [French] [ACD/IUPAC Name]
2-(Diphenylmethylene)butan-1-amine
2-(Diphenylmethylene)butylamine
2694
2-Diphenylmethylenebutylamine
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 375.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 177.3±17.0 °C
Index of Refraction: 1.582
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.41
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 7.4): 22.49
Polar Surface Area: 26 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 233.4±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-005  (Modified Grain method)
    Subcooled liquid VP: 9.16E-005 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):  149.6
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.319E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -5.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0446
   Biowin2 (Non-Linear Model)     :   0.9872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2207
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4678
 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):  0.0122 Pa (9.16E-005 mm Hg)
  Log Koa (Koawin est  ): 9.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000246 
       Octanol/air (Koa) model:  0.001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00879 
       Mackay model           :  0.0193 
       Octanol/air (Koa) model:  0.0741 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4538 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.63E+005
      Log Koc:  5.212 

 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 = 2.254 (BCF = 179.6)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.174E+004  hours   (905.7 days)
    Half-Life from Model Lake : 2.373E+005  hours   (9886 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.00113         0.0255       1000       
   Water     17.5            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  2.83            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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