ChemSpider 2D Image | 7,7-Dimethyl-2-[(3-methylbutyl)amino]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile | C16H23N3O

7,7-Dimethyl-2-[(3-methylbutyl)amino]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

  • Molecular FormulaC16H23N3O
  • Average mass273.373 Da
  • Monoisotopic mass273.184113 Da
  • ChemSpider ID572310

More details:

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

5H-Pyrano[4,3-b]pyridine-3-carbonitrile, 7,8-dihydro-7,7-dimethyl-2-[(3-methylbutyl)amino]- [ACD/Index Name]
7,7-Dimethyl-2-[(3-methylbutyl)amino]-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
7,7-Dimethyl-2-[(3-methylbutyl)amino]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile [ACD/IUPAC Name]
7,7-Diméthyl-2-[(3-méthylbutyl)amino]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
371931-67-8 [RN]
7,7-dimethyl-2-(3-methylbutylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
7,7-Dimethyl-2-(3-methyl-butylamino)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
7,7-dimethyl-2-[(3-methylbutyl)amino]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

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

A3960/0168766 [DBID]
MLS000071334 [DBID]
SMR000039134 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 409.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.7±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 78.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 527.13
ACD/KOC (pH 5.5): 3087.19
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 528.78
ACD/KOC (pH 7.4): 3096.84
Polar Surface Area: 58 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 251.8±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  2.697
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1633.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -10.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0595
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8679  (months      )
   Biowin4 (Primary Survey Model) :   3.0293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2050
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0489
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 14.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  46.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9765 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  548.3
      Log Koc:  2.739 

 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 = 2.498 (BCF = 314.6)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.319E+008  hours   (2.216E+007 days)
    Half-Life from Model Lake : 5.802E+009  hours   (2.418E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       8.72e-006       10.3         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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