ChemSpider 2D Image | BENZYL IODIDE | C7H7I

BENZYL IODIDE

  • Molecular FormulaC7H7I
  • Average mass218.035 Da
  • Monoisotopic mass217.959229 Da
  • ChemSpider ID11601

More details:






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

(Iodmethyl)benzol [German] [ACD/IUPAC Name]
(Iodomethyl)benzene [ACD/IUPAC Name]
(Iodométhyl)benzène [French] [ACD/IUPAC Name]
Benzene, (iodomethyl)- [ACD/Index Name]
BENZYL IODIDE
Iodomethylbenzene
Toluene, α-iodo-
210-623-1 [EINECS]
210-625-2 [EINECS]
3/5/620
More...

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

AI3-20884 [DBID]
CCRIS 4693 [DBID]
ghl.PDMitscherleg0.1133 [DBID]
HSDB 2191 [DBID]
NSC 60146 [DBID]
NSC60146 [DBID]
UN2653 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38153]
    • Safety:

      20/21/22 Novochemy [NC-38153]
      20/21/36/37/39 Novochemy [NC-38153]
      GHS07; GHS09 Novochemy [NC-38153]
      H332; H403 Novochemy [NC-38153]
      P309+P311; P211; P242 Novochemy [NC-38153]
      Warning Novochemy [NC-38153]
      Xn Novochemy [NC-38153]
  • Gas Chromatography
    • Retention Index (Kovats):

      1208 (estimated with error: 45) NIST Spectra mainlib_125335, replib_63510, replib_334312
    • Retention Index (Normal Alkane):

      1174 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 250 C; Start time: 5 min; CAS no: 620053; Active phase: SE-30; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Krasnykh, E.L.; Vasiltsova, T.V.; Varavkin, S.P.; Heintz, A., Vapor pressures and entalpies of vaporization of benzyl halides and benzyl ethers, J. Chem. Eng. Data, 47, 2002, 1372-1378.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 218.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 97.6±15.8 °C
Index of Refraction: 1.627
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.26
ACD/KOC (pH 5.5): 880.61
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.26
ACD/KOC (pH 7.4): 880.61
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 124.6±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.106  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  24.5 deg C
    BP  (exp database):  93 @ 10 mm Hg deg C
    VP  (exp database):  1.25E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  53.72
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.661E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -1.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7718
   Biowin2 (Non-Linear Model)     :   0.8471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0489
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  16.7 Pa (0.125 mm Hg)
  Log Koa (Koawin est  ): 5.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-007 
       Octanol/air (Koa) model:  2.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-006 
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  2.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5060 E-12 cm3/molecule-sec
      Half-Life =     4.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.840 (BCF = 69.18)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000444 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.454  hours
    Half-Life from Model Lake :      161.5  hours   (6.729 days)

 Removal In Wastewater Treatment:
    Total removal:              23.70  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     8.33  percent
    Total to Air:               15.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.04            102          1000       
   Water     12.5            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 821 hr




                    

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