ChemSpider 2D Image | DO8318000 | C7H7IO

DO8318000

  • Molecular FormulaC7H7IO
  • Average mass234.034 Da
  • Monoisotopic mass233.954147 Da
  • ChemSpider ID38572

More details:






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

(3-Iodophenyl)methanol [ACD/IUPAC Name]
(3-Iodophényl)méthanol [French] [ACD/IUPAC Name]
(3-Iodphenyl)methanol [German] [ACD/IUPAC Name]
260-744-9 [EINECS]
3-Iodobenzyl alcohol
3-IODO-BENZYL ALCOHOL
57455-06-8 [RN]
Benzenemethanol, 3-iodo- [ACD/Index Name]
DO8318000
(3-iodophenyl)methan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00004635 [DBID]
187887_ALDRICH [DBID]
BRN 3234821 [DBID]
CCRIS 4693 [DBID]
ZINC00406922 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 254.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 129.8±22.6 °C
Index of Refraction: 1.648
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.21
ACD/KOC (pH 5.5): 340.61
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.21
ACD/KOC (pH 7.4): 340.61
Polar Surface Area: 20 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 125.3±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) =  2.24
    Log Kow (Exper. database match) =  2.55
       Exper. Ref:  MIYAKE,K ET AL. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000265  (Modified Grain method)
    BP  (exp database):  252 @ 711 mm Hg deg C
    Subcooled liquid VP: 0.000467 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):  622
       log Kow used: 2.55 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1713.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-008  atm-m3/mole
   Group Method:   1.47E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (exp database)
  Log Kaw used:  -5.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0362
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7970  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2298
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5798
 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):  0.0623 Pa (0.000467 mm Hg)
  Log Koa (Koawin est  ): 8.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-005 
       Octanol/air (Koa) model:  4.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00174 
       Mackay model           :  0.00384 
       Octanol/air (Koa) model:  0.00337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6035 E-12 cm3/molecule-sec
      Half-Life =     1.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.37
      Log Koc:  1.404 

 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 = 0.613 (BCF = 4.107)
       log Kow used: 2.55 (expkow database)

 Volatilization from Water:
    Henry LC:  1.47E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.093E+004  hours   (2539 days)
    Half-Life from Model Lake : 6.649E+005  hours   (2.77E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.237           38.9         1000       
   Water     19.2            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 714 hr




                    

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