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Search term: PVFIKWLTVKSXED (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00014856 | C11H18N2

MFCD00014856

  • Molecular FormulaC11H18N2
  • Average mass178.274 Da
  • Monoisotopic mass178.147003 Da
  • ChemSpider ID59407

More details:

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

1,2-Ethanediamine, N,N'-dimethyl-N-(phenylmethyl)-
1,2-Ethanediamine, N1,N2-dimethyl-N1-(phenylmethyl)- [ACD/Index Name]
102-11-4 [RN]
203-006-3 [EINECS]
Ethylenediamine, N-benzyl-N,N'-dimethyl-
MFCD00014856
N(1)-Benzyl-N(1),N(2)-dimethyl-1,2-ethanediamine
N1,N2-Dimethyl-N1-(phenylmethyl)-1,2-ethanediamine
N-Benzyl-N,N'-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-Benzyl-N,N'-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
More...

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

H725296YU4 [DBID]
NSC 166313 [DBID]
NSC166313 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 246.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.3±3.0 kJ/mol
    Flash Point: 86.4±11.4 °C
    Index of Refraction: 1.519
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): -2.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.16
    Polar Surface Area: 15 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 187.8±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00918  (Modified Grain method)
    Subcooled liquid VP: 0.0142 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):  5.067e+004
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3411e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.250E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -7.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7393
   Biowin2 (Non-Linear Model)     :   0.7619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2153
   Biowin6 (MITI Non-Linear Model):   0.0854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4349
 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):  1.89 Pa (0.0142 mm Hg)
  Log Koa (Koawin est  ): 8.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-006 
       Octanol/air (Koa) model:  0.000115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-005 
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  0.00914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.4289 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2323
      Log Koc:  3.366 

 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 = 0.249 (BCF = 1.774)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.843E+005  hours   (3.685E+004 days)
    Half-Life from Model Lake : 9.647E+006  hours   (4.02E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00996         1.54         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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