ChemSpider 2D Image | 5-Amino-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile | C17H26N2O3

5-Amino-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

  • Molecular FormulaC17H26N2O3
  • Average mass306.400 Da
  • Monoisotopic mass306.194336 Da
  • ChemSpider ID169291

More details:






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

5-Amino-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile [ACD/IUPAC Name]
5-Amino-2-isopropyl-2-(3,4,5-triméthoxyphényl)pentanenitrile [French] [ACD/IUPAC Name]
5-Amino-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentannitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, α-(3-aminopropyl)-3,4,5-trimethoxy-α-(1-methylethyl)- [ACD/Index Name]
116759-60-5 [RN]
13587-19-4 [RN]
5-amino-2-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)pentanenitrile
LU49700

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

LU 49700 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.6±28.7 °C
Index of Refraction: 1.506
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.79
Polar Surface Area: 78 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 291.6±3.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-007  (Modified Grain method)
    Subcooled liquid VP: 5.01E-006 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):  596.4
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -10.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2743
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0776  (months      )
   Biowin4 (Primary Survey Model) :   3.4617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6749
   Biowin6 (MITI Non-Linear Model):   0.3829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5366
 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):  0.000668 Pa (5.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00449 
       Octanol/air (Koa) model:  4.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.7197 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.184E+004
      Log Koc:  4.073 

 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 = 1.121 (BCF = 13.2)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.559E+009  hours   (1.483E+008 days)
    Half-Life from Model Lake : 3.882E+010  hours   (1.618E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       2.1e-006        1.07         1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr




                    

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