ChemSpider 2D Image | DI4965000 | C10H11NO3

DI4965000

  • Molecular FormulaC10H11NO3
  • Average mass193.199 Da
  • Monoisotopic mass193.073898 Da
  • ChemSpider ID15105

More details:






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

1885-35-4 [RN]
217-550-4 [EINECS]
3,4,5-Trimethoxybenzolcarbonitril
3,4,5-Trimethoxybenzonitril [German] [ACD/IUPAC Name]
3,4,5-Trimethoxybenzonitrile [ACD/IUPAC Name]
3,4,5-Triméthoxybenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3,4,5-trimethoxy- [ACD/Index Name]
Benzonitrile, 3,4,5-tri-methoxy-
DI4965000
MFCD00001803 [MDL number]
More...

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

132160_ALDRICH [DBID]
AE-641/00664033 [DBID]
AIDS166847 [DBID]
AIDS-166847 [DBID]
BRN 0979686 [DBID]
NSC 408924 [DBID]
NSC408924 [DBID]
ZINC00388209 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 329.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 116.0±20.2 °C
Index of Refraction: 1.515
Molar Refractivity: 50.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.65
ACD/KOC (pH 5.5): 135.10
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.65
ACD/KOC (pH 7.4): 135.10
Polar Surface Area: 51 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 167.2±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000453  (Modified Grain method)
    MP  (exp database):  93.8 deg C
    BP  (exp database):  180-185 @ 10 mm Hg deg C
    Subcooled liquid VP: 0.0021 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):  3258
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-008  atm-m3/mole
   Group Method:   2.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.535E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3583
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8124
   Biowin6 (MITI Non-Linear Model):   0.8098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9406
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 7.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  6.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.000499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3422 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  162.2
      Log Koc:  2.210 

 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 = 0.109 (BCF = 1.286)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      35.47  hours   (1.478 days)
    Half-Life from Model Lake :      503.5  hours   (20.98 days)

 Removal In Wastewater Treatment:
    Total removal:               3.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            8.75         1000       
   Water     49.1            900          1000       
   Soil      49.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 497 hr




                    

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