ChemSpider 2D Image | 2-Cyano-5-methoxybenzoic acid | C9H7NO3

2-Cyano-5-methoxybenzoic acid

  • Molecular FormulaC9H7NO3
  • Average mass177.157 Da
  • Monoisotopic mass177.042587 Da
  • ChemSpider ID2054702

More details:






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

179028-65-0 [RN]
2-Cyan-5-methoxybenzoesäure [German] [ACD/IUPAC Name]
2-Cyano-5-methoxybenzoic acid [ACD/IUPAC Name]
Acide 2-cyano-5-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-cyano-5-methoxy- [ACD/Index Name]
[179028-65-0]
'179028-65-0
2-cyano-5-methoxy-benzoic Acid
2-CYANO-5-METHOXYBENZOIC ACID|2-CYANO-5-METHOXYBENZOIC ACID
2-CYANO-5-METHOXYBENZOICACID
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-03215]
    • Safety:

      20/21/36/37/39 Novochemy [NC-03215]
      36/37/38 Novochemy [NC-03215]
      GHS07; GHS09 Novochemy [NC-03215]
      H332; H403 Novochemy [NC-03215]
      IRRITANT Matrix Scientific 082278
      Irritant SynQuest 4637-1-P7, 57592
      P332+P313; P305+P351+P338 Novochemy [NC-03215]
      R52/53 Novochemy [NC-03215]
      Warning Novochemy [NC-03215]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 397.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 194.0±23.7 °C
Index of Refraction: 1.573
Molar Refractivity: 44.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 133.4±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000238 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):  3156
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1362.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-011  atm-m3/mole
   Group Method:   3.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.127E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -8.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2790
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7550  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8540
   Biowin6 (MITI Non-Linear Model):   0.8573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9138
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0317 Pa (0.000238 mm Hg)
  Log Koa (Koawin est  ): 9.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-005 
       Octanol/air (Koa) model:  0.0014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0034 
       Mackay model           :  0.00751 
       Octanol/air (Koa) model:  0.101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3855 E-12 cm3/molecule-sec
      Half-Life =     4.484 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00545 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.53E+006  hours   (1.054E+005 days)
    Half-Life from Model Lake :  2.76E+007  hours   (1.15E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00679         108          1000       
   Water     33.1            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr




                    

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