ChemSpider 2D Image | 2-Amino-4-{3-methoxy-4-[(4-methylbenzyl)oxy]phenyl}-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile | C27H29N3O2

2-Amino-4-{3-methoxy-4-[(4-methylbenzyl)oxy]phenyl}-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

  • Molecular FormulaC27H29N3O2
  • Average mass427.538 Da
  • Monoisotopic mass427.225983 Da
  • ChemSpider ID1371914

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

2-Amino-4-{3-methoxy-4-[(4-methylbenzyl)oxy]phenyl}-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-{3-methoxy-4-[(4-methylbenzyl)oxy]phenyl}-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-{3-méthoxy-4-[(4-méthylbenzyl)oxy]phényl}-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
Cycloocta[b]pyridine-3-carbonitrile, 2-amino-5,6,7,8,9,10-hexahydro-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]- [ACD/Index Name]
2-Amino-4-[3-methoxy-4-(4-methyl-benzyloxy)-phenyl]-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine-3-carbonitrile
2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
380647-34-7 [RN]
AC1LWGEH
AGN-PC-0K8NKU
AKOS003794141
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/15341097 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 626.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 332.9±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22833.50
ACD/KOC (pH 5.5): 45797.67
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22944.91
ACD/KOC (pH 7.4): 46021.12
Polar Surface Area: 81 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 352.6±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-013  (Modified Grain method)
    Subcooled liquid VP: 2.2E-010 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):  0.00227
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.901E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -11.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1695
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9809  (months      )
   Biowin4 (Primary Survey Model) :   3.2514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0644
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6547
 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):  2.93E-008 Pa (2.2E-010 mm Hg)
  Log Koa (Koawin est  ): 18.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  102 
       Octanol/air (Koa) model:  4.68E+005 
   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 =  71.9024 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.533499 E-17 cm3/molecule-sec
      Half-Life =     0.056 Days (at 7E11 mol/cm3)
      Half-Life =      1.339 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    :  2.248E+006
      Log Koc:  6.352 

 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 = 4.433 (BCF = 2.712e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+010  hours   (8.393E+008 days)
    Half-Life from Model Lake : 2.197E+011  hours   (9.156E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.000861        0.974        1000       
   Water     1.48            1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  55.4            1.3e+004     0          
     Persistence Time: 5.8e+003 hr




                    

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