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Search term: 107623-21-2 (Found by approved synonym)
ChemSpider 2D Image | 3-Iodobenzyloxybenzene | C13H11IO

3-Iodobenzyloxybenzene

  • Molecular FormulaC13H11IO
  • Average mass310.130 Da
  • Monoisotopic mass309.985443 Da
  • ChemSpider ID3437035

More details:

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

107623-21-2 [RN]
1-Iodo-3-(phenylmethoxy)benzene
3-Iodobenzyloxybenzene
[107623-21-2] [RN]
1-(Benzyloxy)-3-iodobenzene [ACD/IUPAC Name]
1-(benzyloxy)-3-iodobenzene(wxc02583)
1-(BENZYLOXY)-3-IODOBENZENE|1-(BENZYLOXY)-3-IODOBENZENE
1-Benzyloxy-3-iodo-benzene
1-BENZYLOXY-3-IODOBENZENE
1-iodo-3-phenylmethoxybenzene
More...

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

MFCD01318100 [DBID]
532193_ALDRICH [DBID]
nchembio.87-comp34 [DBID]
ZINC00157048 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 369.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 177.4±20.9 °C
Index of Refraction: 1.636
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1492.09
ACD/KOC (pH 5.5): 6507.29
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1492.09
ACD/KOC (pH 7.4): 6507.29
Polar Surface Area: 9 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 196.2±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  0.6359
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-006  atm-m3/mole
   Group Method:   1.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.413E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -3.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1013
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3810
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3661
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 8.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  8.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.00713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7206 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7673
      Log Koc:  3.885 

 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 = 3.111 (BCF = 1290)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      60.05  hours   (2.502 days)
    Half-Life from Model Lake :      802.8  hours   (33.45 days)

 Removal In Wastewater Treatment:
    Total removal:              76.14  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.28  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.342           10.4         1000       
   Water     11.6            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  23.8            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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