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ChemSpider 2D Image | n-benzylidene tert-butylamine | C11H15N

n-benzylidene tert-butylamine

  • Molecular FormulaC11H15N
  • Average mass161.243 Da
  • Monoisotopic mass161.120453 Da
  • ChemSpider ID99825
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-(2-Methyl-2-propanyl)-1-phenylmethanimin [German] [ACD/IUPAC Name]
(E)-N-(2-Methyl-2-propanyl)-1-phenylmethanimine [ACD/IUPAC Name]
(E)-N-(2-Méthyl-2-propanyl)-1-phénylméthanimine [French] [ACD/IUPAC Name]
2-Methyl-N-(phenylmethylene)-2-propanamine
2-Methyl-N-[(E)-phenylmethylene]propan-2-amine
2-Propanamine, 2-methyl-N-(phenylmethylene)- [ACD/Index Name]
2-Propanamine, 2-methyl-N-[(1E)-phenylmethylene]- [ACD/Index Name]
6852-58-0 [RN]
Ethylamine, N-benzylidene-1,1-dimethyl-
n-benzylidene tert-butylamine
More...

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

469637_ALDRICH [DBID]
ZINC02584485 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 231.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 85.6±19.6 °C
Index of Refraction: 1.482
Molar Refractivity: 53.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 58.78
ACD/KOC (pH 5.5): 370.14
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 379.28
ACD/KOC (pH 7.4): 2388.56
Polar Surface Area: 12 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 28.7±7.0 dyne/cm
Molar Volume: 188.5±7.0 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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.136  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  163.6
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.715 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -1.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6149
   Biowin2 (Non-Linear Model)     :   0.6889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3326
   Biowin6 (MITI Non-Linear Model):   0.3081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0373
 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):  16.9 Pa (0.127 mm Hg)
  Log Koa (Koawin est  ): 4.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-007 
       Octanol/air (Koa) model:  7.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-006 
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  6.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0678 E-12 cm3/molecule-sec
      Half-Life =     1.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3887
      Log Koc:  3.590 

 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 = 1.658 (BCF = 45.54)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000916 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.107  hours
    Half-Life from Model Lake :      129.5  hours   (5.394 days)

 Removal In Wastewater Treatment:
    Total removal:              31.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     5.20  percent
    Total to Air:               26.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.97            36.3         1000       
   Water     16.1            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 573 hr




                    

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