Found 56 results

Search term: MF = 'C_{29}H_{29}N_{5}'
ChemSpider 2D Image | 6-Amino-2-benzyl-8-[4-(2-methyl-2-propanyl)phenyl]-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile | C29H29N5

6-Amino-2-benzyl-8-[4-(2-methyl-2-propanyl)phenyl]-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile

  • Molecular FormulaC29H29N5
  • Average mass447.574 Da
  • Monoisotopic mass447.242310 Da
  • ChemSpider ID3681549

More details:

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

5,7,7(1H)-Isoquinolinetricarbonitrile, 6-amino-8-[4-(1,1-dimethylethyl)phenyl]-2,3,8,8a-tetrahydro-2-(phenylmethyl)- [ACD/Index Name]
6-Amino-2-benzyl-8-[4-(2-methyl-2-propanyl)phenyl]-2,3,8,8a-tetrahydro-5,7,7(1H)-isochinolintricarbonitril [German] [ACD/IUPAC Name]
6-Amino-2-benzyl-8-[4-(2-méthyl-2-propanyl)phényl]-2,3,8,8a-tétrahydro-5,7,7(1H)-isoquinoléinetricarbonitrile [French] [ACD/IUPAC Name]
6-Amino-2-benzyl-8-[4-(2-methyl-2-propanyl)phenyl]-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 715.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 386.7±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6430.24
ACD/KOC (pH 5.5): 17992.53
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7101.96
ACD/KOC (pH 7.4): 19872.09
Polar Surface Area: 101 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 367.5±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 6.95E-012 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):  0.1253
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.311E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -17.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2189
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2555  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3911  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2530
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9721
 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):  9.27E-010 Pa (6.95E-012 mm Hg)
  Log Koa (Koawin est  ): 23.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+003 
       Octanol/air (Koa) model:  5.15E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5030 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.711125 E-17 cm3/molecule-sec
      Half-Life =     0.670 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.102E+008
      Log Koc:  8.042 

 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 = 3.658 (BCF = 4550)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.324E+016  hours   (9.683E+014 days)
    Half-Life from Model Lake : 2.535E+017  hours   (1.056E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       1.57e-008       1.83         1000       
   Water     1.68            4.32e+003    1000       
   Soil      67.1            8.64e+003    1000       
   Sediment  31.2            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

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