ChemSpider 2D Image | 4-Isopropoxybenzaldehyde | C10H12O2


  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID219006

More details:

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

18962-05-5 [RN]
4-Isopropoxybenzaldehyd [German] [ACD/IUPAC Name]
4-Isopropoxybenzaldehyde [ACD/IUPAC Name]
4-Isopropoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(1-methylethoxy)- [ACD/Index Name]
[18962-05-5] [RN]
171364-79-7 [RN]

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

MFCD00052357 [DBID]
A3424/0145262 [DBID]
NSC69072 [DBID]
ZINC00162811 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      108-110 deg C / 5 mm (286.489-289.3406 °C / 760 mmHg) Alfa Aesar
      108-110 deg C / 5 mmHg (286.489-289.3406 °C / 760 mmHg) Manchester Organics M16544
      108-110 °C / 5 mm (286.489-289.3406 °C / 760 mmHg) Alfa Aesar A12760
      108-110 °C / 5 mm (286.489-289.3406 °C / 760 mmHg) Oakwood
      264.2 °C Cayman Chemical (old) CM113320
      264.2 °C Chemenu CM113320
      108-110 °C / 5 mm (286.489-289.3406 °C / 760 mmHg) Oakwood 014193
    • Experimental Refraction Index:

      1.547 Alfa Aesar A12760
  • Miscellaneous
    • Appearance:

      Light-yellow Liquid Novochemy [NC-34309]
    • Safety:

      20/21/22 Novochemy [NC-34309]
      20/21/36/37/39 Novochemy [NC-34309]
      26-37 Alfa Aesar A12760
      36/37/38 Alfa Aesar A12760
      GHS07; GHS09 Novochemy [NC-34309]
      H315-H319-H335 Alfa Aesar A12760
      H332; H403 Novochemy [NC-34309]
      IRRITANT Matrix Scientific 028456
      Irritant SynQuest 2615-1-19
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12760
      P332+P313; P305+P351+P338 Novochemy [NC-34309]
      R52/53 Novochemy [NC-34309]
      Warning Alfa Aesar A12760
      Warning Novochemy [NC-34309]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12760
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 264.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 112.9±13.4 °C
Index of Refraction: 1.529
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.14
ACD/KOC (pH 5.5): 388.99
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.14
ACD/KOC (pH 7.4): 388.99
Polar Surface Area: 26 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 158.5±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0317  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  323.8
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  527.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-006  atm-m3/mole
   Group Method:   7.22E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -4.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0859
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8133
   Biowin6 (MITI Non-Linear Model):   0.9065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4300
 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):  4.11 Pa (0.0308 mm Hg)
  Log Koa (Koawin est  ): 6.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-007 
       Octanol/air (Koa) model:  2.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-005 
       Mackay model           :  5.84E-005 
       Octanol/air (Koa) model:  0.000172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1280 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.31
      Log Koc:  1.822 

 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 = 1.379 (BCF = 23.92)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       11.7  hours
    Half-Life from Model Lake :      235.1  hours   (9.795 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                3.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.917           7.11         1000       
   Water     24.1            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.235           3.24e+003    0          
     Persistence Time: 415 hr


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