ChemSpider 2D Image | 3,4,5-Trimethoxybenzyl cyanide | C11H13NO3

3,4,5-Trimethoxybenzyl cyanide

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID24118

More details:






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

(3,4,5-Trimethoxyphenyl)acetonitril [German] [ACD/IUPAC Name]
(3,4,5-Trimethoxyphenyl)acetonitrile [ACD/IUPAC Name]
(3,4,5-Triméthoxyphényl)acétonitrile [French] [ACD/IUPAC Name]
13338-63-1 [RN]
236-388-5 [EINECS]
3,4,5-Trimethoxybenzyl cyanide
3,4,5-trimethoxyphenylacetonitrile
4-10-00-02033 [Beilstein]
Benzeneacetonitrile, 3,4,5-trimethoxy- [ACD/Index Name]
(3,4,5-Trimethoxy-phenyl)-acetonitrile
More...

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

MFCD00001912 [DBID]
113360_ALDRICH [DBID]
BRN 2214548 [DBID]
CCRIS 4693 [DBID]
NSC 97556 [DBID]
NSC97556 [DBID]
ZINC00157020 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 328.0±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: 132.8±19.4 °C
Index of Refraction: 1.506
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.83
ACD/KOC (pH 5.5): 122.95
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 122.95
Polar Surface Area: 51 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 187.6±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000483 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):  2644
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  430.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -7.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3516
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7149
   Biowin6 (MITI Non-Linear Model):   0.7149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9332
 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):  0.0644 Pa (0.000483 mm Hg)
  Log Koa (Koawin est  ): 8.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-005 
       Octanol/air (Koa) model:  0.000138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00168 
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  0.0109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.5779 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  299.1
      Log Koc:  2.476 

 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 = 0.126 (BCF = 1.338)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.649E+006  hours   (6.872E+004 days)
    Half-Life from Model Lake : 1.799E+007  hours   (7.497E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00612         1.27         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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