ChemSpider 2D Image | 3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile | C15H16N2O3

3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile

  • Molecular FormulaC15H16N2O3
  • Average mass272.299 Da
  • Monoisotopic mass272.116089 Da
  • ChemSpider ID3520425

More details:






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

3-{[(7-Methoxy-2-oxo-2H-chromen-4-yl)methyl](methyl)amino}propanenitrile [ACD/IUPAC Name]
3-{[(7-Méthoxy-2-oxo-2H-chromén-4-yl)méthyl](méthyl)amino}propanenitrile [French] [ACD/IUPAC Name]
3-{[(7-Methoxy-2-oxo-2H-chromen-4-yl)methyl](methyl)amino}propannitril [German] [ACD/IUPAC Name]
3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile
Propanenitrile, 3-[[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]methylamino]- [ACD/Index Name]
3-{[(7-METHOXY-2-OXOCHROMEN-4-YL)METHYL](METHYL)AMINO}PROPANENITRILE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 488.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.0±28.7 °C
Index of Refraction: 1.560
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.77
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 7.99
ACD/KOC (pH 7.4): 139.06
Polar Surface Area: 63 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 226.8±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  1.807e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4153.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.456E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -11.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0257
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6077
   Biowin6 (MITI Non-Linear Model):   0.3879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3299
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 12.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3069 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.027 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  500.5
      Log Koc:  2.699 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.49E+009  hours   (2.287E+008 days)
    Half-Life from Model Lake : 5.989E+010  hours   (2.495E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.59e-006       1.35         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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