ChemSpider 2D Image | 2-Amino-4,5-dimethoxybenzonitrile | C9H10N2O2

2-Amino-4,5-dimethoxybenzonitrile

  • Molecular FormulaC9H10N2O2
  • Average mass178.188 Da
  • Monoisotopic mass178.074234 Da
  • ChemSpider ID643110

More details:

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

26961-27-3 [RN]
2-Amino-4,5-dimethoxybenzonitril [German] [ACD/IUPAC Name]
2-Amino-4,5-dimethoxybenzonitrile [ACD/IUPAC Name]
2-Amino-4,5-diméthoxybenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-amino-4,5-dimethoxy- [ACD/Index Name]
[26961-27-3] [RN]
2-(2-lsobutylphenyl)-4.4.5.5-tetramethyl-1.3.2-dioxaborolane
2-amino-4,5-dimethoxybenzenecarbonitrile
2-amino-4,5-dimethoxy-benzonitrile
2-Amino-4,5-Dimethoxybenzonitrile (en)
More...

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

361119_ALDRICH [DBID]
CCRIS 4693 [DBID]
ChemDiv3_011209 [DBID]
MFCD00058682 [DBID]
ZERO/005120 [DBID]
ZINC00154785 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22 Alfa Aesar L09545
      36/37 Alfa Aesar L09545
      6.1 Alfa Aesar L09545
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L09545
      H302-H312-H332 Alfa Aesar L09545
      HARMFUL Alfa Aesar L09545
      P261-P280-P304+P340-P301+P312-P312-P501a Alfa Aesar L09545
      Warning Alfa Aesar L09545

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

Density: 1.2±0.1 g/cm3
Boiling Point: 346.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.4±27.9 °C
Index of Refraction: 1.556
Molar Refractivity: 47.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.76
ACD/KOC (pH 5.5): 89.76
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.76
ACD/KOC (pH 7.4): 89.79
Polar Surface Area: 68 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 148.3±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000117  (Modified Grain method)
    Subcooled liquid VP: 0.000618 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):  6106
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2351.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-011  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.493E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -8.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9998
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5037
   Biowin6 (MITI Non-Linear Model):   0.3348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5643
 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):  0.0824 Pa (0.000618 mm Hg)
  Log Koa (Koawin est  ): 9.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E-005 
       Octanol/air (Koa) model:  0.000617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00131 
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  0.047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.9852 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.03
      Log Koc:  1.147 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.513E+004  hours   (2714 days)
    Half-Life from Model Lake : 7.106E+005  hours   (2.961E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.0661          1.4          1000       
   Water     47              900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  0.0961          8.1e+003     0          
     Persistence Time: 731 hr

Click to predict properties on the Chemicalize site


Advertisement