Found 4 results

Search term: AJLSNOAXXISZGO (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-[4-(Dimethylamino)phenyl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.1~3,7~]decane | C18H29N3

2-[4-(Dimethylamino)phenyl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decane

  • Molecular FormulaC18H29N3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5303347

  • Charge - Charge

More details:

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

1,3-Diazoniatricyclo[3.3.1.13,7]decane, 2-[4-(dimethylamino)phenyl]-5,7-dimethyl- [ACD/Index Name]
2-[4-(Dimethylamino)phenyl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan [German] [ACD/IUPAC Name]
2-[4-(Dimethylamino)phenyl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decane [ACD/IUPAC Name]
2-[4-(Diméthylamino)phényl]-5,7-diméthyl-1,3-diazoniatricyclo[3.3.1.13,7]décane [French] [ACD/IUPAC Name]

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

ZINC00139455 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.95

 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):  457
       log Kow used: 2.95 (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]:  4.232E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -6.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.923
      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  ): 9.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  0.00206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00991 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 426.8039 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 = 1.574 (BCF = 37.46)
       log Kow used: 2.95 (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:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00337         0.601        1000       
   Water     8.51            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.211           3.89e+004    0          
     Persistence Time: 4.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement