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
      Yellow solid Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      26-36 Alfa Aesar L17448
      36/37/38 Alfa Aesar L17448
      GHS07; GHS09 Novochemy
      H315-H319-H335 Alfa Aesar L17448
      H332; H403 Novochemy
      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
      R36/37/38 SynQuest 2615-H-X2, 62248
      R52/53 Novochemy
      S3/7,S6,S15,S22,S24/25,S26,S36/37/39,S45 SynQuest 2615-H-X2, 62248
      Warning Alfa Aesar L17448
      Warning Novochemy
      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:

 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


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