Found 74 results

Search term: MF = 'C_{17}H_{15}IO_{3}'
ChemSpider 2D Image | 3-Iodo-5-methoxy-4-{[(2E)-3-phenyl-2-propen-1-yl]oxy}benzaldehyde | C17H15IO3

3-Iodo-5-methoxy-4-{[(2E)-3-phenyl-2-propen-1-yl]oxy}benzaldehyde

  • Molecular FormulaC17H15IO3
  • Average mass394.204 Da
  • Monoisotopic mass394.006592 Da
  • ChemSpider ID4673667

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Iod-5-methoxy-4-{[(2E)-3-phenyl-2-propen-1-yl]oxy}benzaldehyd [German] [ACD/IUPAC Name]
3-Iodo-5-methoxy-4-{[(2E)-3-phenyl-2-propen-1-yl]oxy}benzaldehyde [ACD/IUPAC Name]
3-Iodo-5-méthoxy-4-{[(2E)-3-phényl-2-propén-1-yl]oxy}benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-iodo-5-methoxy-4-[[(2E)-3-phenyl-2-propen-1-yl]oxy]- [ACD/Index Name]
3-iodo-5-methoxy-4-[(3-phenyl-2-propen-1-yl)oxy]benzaldehyde
3-iodo-5-methoxy-4-[(E)-3-phenylprop-2-enoxy]benzaldehyde
3-IODO-5-METHOXY-4-{[(2E)-3-PHENYLPROP-2-EN-1-YL]OXY}BENZALDEHYDE
benzaldehyde, 3-iodo-5-methoxy-4-[[(2E)-3-phenyl-2-propenyl]oxy]-

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

ZINC04828373 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 511.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±30.1 °C
Index of Refraction: 1.660
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1151.42
ACD/KOC (pH 5.5): 5405.44
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1151.42
ACD/KOC (pH 7.4): 5405.44
Polar Surface Area: 36 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 256.5±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  0.1795
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070784 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-010  atm-m3/mole
   Group Method:   1.41E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -7.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4778
   Biowin2 (Non-Linear Model)     :   0.7076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2112  (months      )
   Biowin4 (Primary Survey Model) :   3.5077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0769
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6642
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8589 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.4589 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.461 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.345 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3823
      Log Koc:  3.582 

 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 = 3.148 (BCF = 1406)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8246  hours   (343.6 days)
    Half-Life from Model Lake : 9.013E+004  hours   (3755 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.0335          1.69         1000       
   Water     8.75            1.44e+003    1000       
   Soil      64.5            2.88e+003    1000       
   Sediment  26.7            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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