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Search term: MF = 'C_{18}H_{27}N_{3}'
ChemSpider 2D Image | 4-(5,7-Dimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]dec-2-yl)-N,N-dimethylaniline | C18H27N3

4-(5,7-Dimethyl-1,3-diazatricyclo[3.3.1.13,7]dec-2-yl)-N,N-dimethylaniline

  • Molecular FormulaC18H27N3
  • Average mass285.427 Da
  • Monoisotopic mass285.220490 Da
  • ChemSpider ID636392

More details:

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

4-(5,7-Dimethyl-1,3-diazatricyclo[3.3.1.13,7]dec-2-yl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-(5,7-Dimethyl-1,3-diazatricyclo[3.3.1.13,7]dec-2-yl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-(5,7-Diméthyl-1,3-diazatricyclo[3.3.1.13,7]déc-2-yl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]dec-2-yl)-N,N-dimethyl- [ACD/Index Name]
[4-(5,7-dimethyl-1,3-diazatricyclo[3.3.1.1<3,7>]dec-2-yl)phenyl]dimethylamine
304869-57-6 [RN]
4-(5,7-dimethyl-1,3-diazaadamantan-2-yl)-N,N-dimethylaniline

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

A0378/0017354 [DBID]
ChemDiv1_027334 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 376.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 182.1±17.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 87.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 2.13
    ACD/KOC (pH 5.5): 17.88
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 80.33
    ACD/KOC (pH 7.4): 675.07
    Polar Surface Area: 10 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 49.1±5.0 dyne/cm
    Molar Volume: 250.8±5.0 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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-006  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  1755
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7284.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -6.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3720
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3798  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2650  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1329
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3239
 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):  0.0108 Pa (8.12E-005 mm Hg)
  Log Koa (Koawin est  ): 9.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  0.00043 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00991 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.0332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 426.8040 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.044 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.27E+004
      Log Koc:  4.104 

 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 = 1.047 (BCF = 11.14)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.805E+005  hours   (1.585E+004 days)
    Half-Life from Model Lake : 4.151E+006  hours   (1.729E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.00554         0.601        1000       
   Water     18.6            4.32e+003    1000       
   Soil      81.3            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 2.9e+003 hr

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