ChemSpider 2D Image | 5-Chlorovanillin | C8H7ClO3

5-Chlorovanillin

  • Molecular FormulaC8H7ClO3
  • Average mass186.592 Da
  • Monoisotopic mass186.008377 Da
  • ChemSpider ID27533

More details:

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

19463-48-0 [RN]
243-086-7 [EINECS]
3-Chlor-4-hydroxy-5-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-Chloro-4-hydroxy-5-methoxybenzaldehyde [ACD/IUPAC Name]
3-Chloro-4-hydroxy-5-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
5-Chlorovanillin
Benzaldehyde, 3-chloro-4-hydroxy-5-methoxy- [ACD/Index Name]
Vanillin, 5-chloro-
[19463-48-0] [RN]
3-Chloro-4-hydroxy-5-methoxy benzaldehyde
More...

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

MFCD00016982 [DBID]
156809_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 45929 [DBID]
NSC45929 [DBID]
ZERO/001041 [DBID]
ZINC00078232 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 288.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 128.0±25.9 °C
Index of Refraction: 1.602
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 17.77
ACD/KOC (pH 5.5): 262.38
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 23.51
Polar Surface Area: 47 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 135.5±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000175  (Modified Grain method)
    Subcooled liquid VP: 0.000684 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):  1808
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2749.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-011  atm-m3/mole
   Group Method:   2.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.376E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -8.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0086
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8509
   Biowin6 (MITI Non-Linear Model):   0.8499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5447
 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):  0.0912 Pa (0.000684 mm Hg)
  Log Koa (Koawin est  ): 10.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-005 
       Octanol/air (Koa) model:  0.00491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00119 
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1299 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.57
      Log Koc:  1.803 

 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 = 0.609 (BCF = 4.06)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.346E+005  hours   (1.394E+004 days)
    Half-Life from Model Lake : 3.651E+006  hours   (1.521E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0247          11.1         1000       
   Water     29.2            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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