ChemSpider 2D Image | ?-isopropylhomoveratronitrile | C13H17NO2

?-isopropylhomoveratronitrile

  • Molecular FormulaC13H17NO2
  • Average mass219.280 Da
  • Monoisotopic mass219.125931 Da
  • ChemSpider ID80675

More details:






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

?-isopropylhomoveratronitrile
2-(3,4-Dimethoxy pheny)-3-methylbutyronitrile
2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-3-méthylbutanenitrile [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-3-methylbutannitril [German] [ACD/IUPAC Name]
244-082-8 [EINECS]
Benzeneacetonitrile, 3,4-dimethoxy-α-(1-methylethyl)-
Benzeneacetonitrile, 3,4-dimethoxy-α-(1-methylethyl)- [ACD/Index Name]
α-ISOPROPYLHOMOVERATRONITRILE
(2RS)-2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile
More...

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

UNII:1Z42YUG42K [DBID]
1Z42YUG42K [DBID]
CCRIS 4693 [DBID]
Maybridge3_001601 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 327.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 114.5±19.7 °C
Index of Refraction: 1.499
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.80
ACD/KOC (pH 5.5): 450.73
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.80
ACD/KOC (pH 7.4): 450.73
Polar Surface Area: 42 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 214.3±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000155  (Modified Grain method)
    Subcooled liquid VP: 0.000573 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):  129.4
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.456E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -6.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2140
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4878
   Biowin6 (MITI Non-Linear Model):   0.4195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4548
 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):  0.0764 Pa (0.000573 mm Hg)
  Log Koa (Koawin est  ): 8.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-005 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00142 
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.00799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9639 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  472
      Log Koc:  2.674 

 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 = 1.251 (BCF = 17.82)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.292E+004  hours   (1788 days)
    Half-Life from Model Lake : 4.684E+005  hours   (1.952E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.099           5.24         1000       
   Water     18.6            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement