ChemSpider 2D Image | 3-(4,4,5,5-Tetramethyl-1,3-dioxolan-2-yl)aniline | C13H19NO2

3-(4,4,5,5-Tetramethyl-1,3-dioxolan-2-yl)aniline

  • Molecular FormulaC13H19NO2
  • Average mass221.296 Da
  • Monoisotopic mass221.141586 Da
  • ChemSpider ID680245

More details:

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

3-(4,4,5,5-Tetramethyl-1,3-dioxolan-2-yl)anilin [German] [ACD/IUPAC Name]
3-(4,4,5,5-Tetramethyl-1,3-dioxolan-2-yl)aniline [ACD/IUPAC Name]
3-(4,4,5,5-Tétraméthyl-1,3-dioxolan-2-yl)aniline [French] [ACD/IUPAC Name]
3-(4,4,5,5-Tetramethyl-1,3-dioxolan-2-yl)benzenamine
51226-15-4 [RN]
Benzenamine, 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)- [ACD/Index Name]
[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]amine
[3-(4,4,5,5-Tetramethyl-1,3-dioxolan-2-yl)phenyl]-amine
[51226-15-4] [RN]
3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2708/0115256 [DBID]
ZINC00269461 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 322.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 162.4±33.8 °C
    Index of Refraction: 1.513
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.13
    ACD/KOC (pH 5.5): 342.11
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.14
    ACD/KOC (pH 7.4): 369.58
    Polar Surface Area: 44 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 214.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000556 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):  492
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1910 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.617E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -7.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6541
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1336  (months      )
   Biowin4 (Primary Survey Model) :   3.0937  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0590
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2916
 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):  0.0741 Pa (0.000556 mm Hg)
  Log Koa (Koawin est  ): 9.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  0.000429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  0.0331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4483 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.17
      Log Koc:  1.209 

 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 = 0.957 (BCF = 9.061)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.399E+005  hours   (1.833E+004 days)
    Half-Life from Model Lake : 4.799E+006  hours   (2E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.0105          1.24         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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