ChemSpider 2D Image | 3-Chloro-4,5-dimethoxybenzonitrile | C9H8ClNO2

3-Chloro-4,5-dimethoxybenzonitrile

  • Molecular FormulaC9H8ClNO2
  • Average mass197.618 Da
  • Monoisotopic mass197.024353 Da
  • ChemSpider ID732419

More details:

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

3-Chlor-4,5-dimethoxybenzonitril [German] [ACD/IUPAC Name]
3-Chloro-4,5-dimethoxybenzonitrile [ACD/IUPAC Name]
3-Chloro-4,5-diméthoxybenzonitrile [French] [ACD/IUPAC Name]
90537-30-7 [RN]
Benzonitrile, 3-chloro-4,5-dimethoxy- [ACD/Index Name]
MFCD02256340 [MDL number]
3-​chloro-​4,​5-​dimethoxybenzonitril​e
3-chloro-4,5-dimethoxybenzenecarbonitrile
3-Chloro-4,5-dimethoxy-benzonitrile
3-CHLORO-45-DIMETHOXYBENZONITRILE97
More...

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

639931_ALDRICH [DBID]
ZINC00365888 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 282.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 124.6±27.3 °C
Index of Refraction: 1.539
Molar Refractivity: 48.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.55
ACD/KOC (pH 5.5): 411.68
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.55
ACD/KOC (pH 7.4): 411.68
Polar Surface Area: 42 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 156.1±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000913  (Modified Grain method)
    Subcooled liquid VP: 0.00294 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):  669.5
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-007  atm-m3/mole
   Group Method:   2.50E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.546E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -5.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0419
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6098
   Biowin6 (MITI Non-Linear Model):   0.4403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4398
 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):  0.392 Pa (0.00294 mm Hg)
  Log Koa (Koawin est  ): 7.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-006 
       Octanol/air (Koa) model:  3.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000276 
       Mackay model           :  0.000612 
       Octanol/air (Koa) model:  0.00024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3721 E-12 cm3/molecule-sec
      Half-Life =     3.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.93
      Log Koc:  1.924 

 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 = 0.709 (BCF = 5.113)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      34.36  hours   (1.432 days)
    Half-Life from Model Lake :      492.7  hours   (20.53 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                1.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.43            76.1         1000       
   Water     33.8            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 669 hr

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