4-Iodobenzaldehyde C7H5IO structure

C7H5IO structure
Molecular Formula C7H5IO
Average mass 232.018 Da
Density 1.9±0.1 g/cm3
Boiling Point 264.8±23.0 °C at 760 mmHg
Flash Point 114.0±22.6 °C
Molar Refractivity 45.9±0.3 cm3
Polarizability 18.2±0.5 10-24cm3
Surface Tension 50.3±3.0 dyne/cm
Molar Volume 123.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
      [NC-30711]
      Yellow solid Novochemy
      [NC-30711]
    • Safety:

      20/21/22 Novochemy
      [NC-30711]
      20/21/36/37/39 Novochemy
      [NC-30711]
      26-36 Alfa Aesar L17448
      36/37/38 Alfa Aesar L17448
      GHS07; GHS09 Novochemy
      [NC-30711]
      H315-H319-H335 Alfa Aesar L17448
      H332; H403 Novochemy
      [NC-30711]
      IRRITANT, AIR SENSITIVE, STORE IN FREEZER Matrix Scientific 007492
      Irritant/Light Sensitive/Air Sensitive/Store under Argon SynQuest 2615-H-X2
      Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold SynQuest 2615-H-X2, 62248
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L17448
      P301+P310; P337+P313 Novochemy
      [NC-30711]
      R36/37/38 SynQuest 2615-H-X2, 62248
      R52/53 Novochemy
      [NC-30711]
      S3/7,S6,S15,S22,S24/25,S26,S36/37/39,S45 SynQuest 2615-H-X2, 62248
      Warning Alfa Aesar L17448
      Warning Novochemy
      [NC-30711]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L17448

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

Density: 1.9±0.1 g/cm3
Boiling Point: 264.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 114.0±22.6 °C
Index of Refraction: 1.668
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.42
ACD/KOC (pH 5.5): 575.90
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.42
ACD/KOC (pH 7.4): 575.90
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 123.2±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) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 260.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0121 (Modified Grain method)
Subcooled liquid VP: 0.0153 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): 103.5
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 274.62 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.11E-006 atm-m3/mole
Group Method: 8.88E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.569E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -3.896 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.776
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1631
Biowin2 (Non-Linear Model) : 0.0427
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6638 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5826 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0821
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5769
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): 2.04 Pa (0.0153 mm Hg)
Log Koa (Koawin est ): 6.776
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-006 
Octanol/air (Koa) model: 1.47E-006 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-005 
Mackay model : 0.000118 
Octanol/air (Koa) model: 0.000117 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.3014 E-12 cm3/molecule-sec
Half-Life = 0.618 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.419 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.54E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 52.91
Log Koc: 1.724 
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 = 1.516 (BCF = 32.78)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 8.88E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 102 hours (4.249 days)
Half-Life from Model Lake : 1240 hours (51.68 days)
Removal In Wastewater Treatment:
Total removal: 5.26 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.66 percent
Total to Air: 0.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.633 14.8 1000 
Water 19.7 900 1000 
Soil 79.3 1.8e+003 1000 
Sediment 0.345 8.1e+003 0 
Persistence Time: 987 hr

Click to predict properties on the Chemicalize site

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