ChemSpider 2D Image | 3-Chloro-4-methylbenzaldehyde | C8H7ClO

3-Chloro-4-methylbenzaldehyde

  • Molecular FormulaC8H7ClO
  • Average mass154.594 Da
  • Monoisotopic mass154.018539 Da
  • ChemSpider ID10810326

More details:






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

3411-03-8 [RN]
3-Chlor-4-methylbenzaldehyd [German] [ACD/IUPAC Name]
3-Chloro-4-methylbenzaldehyde [ACD/IUPAC Name]
3-Chloro-4-méthylbenzaldéhyde [French] [ACD/IUPAC Name]
3-Chloro-p-tolualdehyde
Benzaldehyde, 3-chloro-4-methyl- [ACD/Index Name]
VHR CG D1 [WLN]
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2-Chloro-4-formyltoluene
2-Chloro-4-formyltoluene, 3-Chloro-p-tolualdehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

563234_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 231.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 104.7±12.9 °C
Index of Refraction: 1.575
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.57
ACD/KOC (pH 5.5): 633.24
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.57
ACD/KOC (pH 7.4): 633.24
Polar Surface Area: 17 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 129.3±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0642  (Modified Grain method)
    Subcooled liquid VP: 0.0656 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):  240.7
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  453.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-005  atm-m3/mole
   Group Method:   2.56E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.426E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -3.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8308
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7359
   Biowin6 (MITI Non-Linear Model):   0.7781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1017
 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):  8.75 Pa (0.0656 mm Hg)
  Log Koa (Koawin est  ): 6.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-007 
       Octanol/air (Koa) model:  4.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-005 
       Mackay model           :  2.74E-005 
       Octanol/air (Koa) model:  3.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8669 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.49
      Log Koc:  1.942 

 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 = 1.535 (BCF = 34.24)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.71  hours   (1.238 days)
    Half-Life from Model Lake :      428.3  hours   (17.85 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.77  percent
    Total to Air:                1.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.693           14.4         1000       
   Water     18.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 957 hr




                    

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