Found 65 results

Search term: MF = 'C_{25}H_{29}N'
ChemSpider 2D Image | N-(Adamantan-1-yl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-amine | C25H29N

N-(Adamantan-1-yl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-amine

  • Molecular FormulaC25H29N
  • Average mass343.504 Da
  • Monoisotopic mass343.230011 Da
  • ChemSpider ID3847720

More details:

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

N-(Adamantan-1-yl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-amin [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-amine [ACD/IUPAC Name]
N-(Adamantan-1-yl)-10,11-dihydro-5H-dibenzo[a,d][7]annulén-5-amine [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decan-1-amine, N-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)- [ACD/Index Name]
445393-44-2 [RN]
AC1NFHAQ
AGN-PC-0LEZ2C
CHEMBL1831031
MolPort-002-821-626
N-(1-adamantyl)-6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-814/41092252 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 473.3±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 253.4±21.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 107.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.67
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 43.38
    ACD/KOC (pH 5.5): 71.10
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 532.39
    ACD/KOC (pH 7.4): 872.68
    Polar Surface Area: 12 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 51.2±5.0 dyne/cm
    Molar Volume: 296.6±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-008  (Modified Grain method)
    Subcooled liquid VP: 7.47E-007 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):  0.003668
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0054453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.292E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -5.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6632
   Biowin2 (Non-Linear Model)     :   0.2094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1027  (months      )
   Biowin4 (Primary Survey Model) :   3.1049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1086
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8965
 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):  9.96E-005 Pa (7.47E-007 mm Hg)
  Log Koa (Koawin est  ): 12.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0301 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.521 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3090 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.967E+006
      Log Koc:  6.472 

 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 = 4.511 (BCF = 3.24e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+004  hours   (707.7 days)
    Half-Life from Model Lake : 1.854E+005  hours   (7726 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0199          2.25         1000       
   Water     1.47            1.44e+003    1000       
   Soil      31.7            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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