ChemSpider 2D Image | DH1421520 | C9H8O4

DH1421520

  • Molecular FormulaC9H8O4
  • Average mass180.157 Da
  • Monoisotopic mass180.042252 Da
  • ChemSpider ID184341

More details:

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

24589-99-9 [RN]
3-Formyl-4-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
3-Formyl-4-hydroxybenzoes??ure-methylester
5-(Methoxycarbonyl)salicylaldehyde
Benzoic acid, 3-formyl-4-hydroxy-, methyl ester [ACD/Index Name]
DH1421520
Methyl 3-formyl-4-hydroxybenzoate [ACD/IUPAC Name]
Methyl-3-formyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
MFCD01661473 [MDL number]
[24589-99-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1426212 [DBID]
CCRIS 4693 [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: 299.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 120.5±16.7 °C
Index of Refraction: 1.594
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.30
ACD/KOC (pH 5.5): 333.63
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 3.38
ACD/KOC (pH 7.4): 46.37
Polar Surface Area: 64 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 137.4±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000103  (Modified Grain method)
    Subcooled liquid VP: 0.000413 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):  1559
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1591.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   1.17E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2364
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0199  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0206
   Biowin6 (MITI Non-Linear Model):   0.9672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8454
 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):  0.0551 Pa (0.000413 mm Hg)
  Log Koa (Koawin est  ): 8.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-005 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00196 
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7616 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.31
      Log Koc:  1.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.629E-002  L/mol-sec
  Kb Half-Life at pH 8:     221.046  days   
  Kb Half-Life at pH 7:       6.052  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.218 (BCF = 16.52)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.955E+004  hours   (2898 days)
    Half-Life from Model Lake : 7.588E+005  hours   (3.162E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.172           12.4         1000       
   Water     20              360          1000       
   Soil      79.7            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 682 hr

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