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ChemSpider 2D Image | MFCD00017622 | C12H8I2

MFCD00017622

  • Molecular FormulaC12H8I2
  • Average mass406.001 Da
  • Monoisotopic mass405.871521 Da
  • ChemSpider ID121172

More details:

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

1,1'-Biphenyl, 2,2'-diiodo- [ACD/Index Name]
2,2'-Diiodbiphenyl [German] [ACD/IUPAC Name]
2,2'-Diiodo-1,1'-biphenyl
2,2'-diiodo-1,1'-biphenyl|2,2'-DIIODOBIPHENYL
2,2'-Diiodobiphenyl [ACD/IUPAC Name]
2,2'-Diiodobiphényle [French] [ACD/IUPAC Name]
2236-52-4 [RN]
MFCD00017622
[2236-52-4] [RN]
1,1'-Biphenyl,2,2'-diiodo-
More...

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

NSC159317 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 398.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 204.8±21.4 °C
Index of Refraction: 1.698
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4611.55
ACD/KOC (pH 5.5): 14594.02
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4611.55
ACD/KOC (pH 7.4): 14594.02
Polar Surface Area: 0 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 198.9±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-006  (Modified Grain method)
    Subcooled liquid VP: 2.19E-005 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):  0.01765
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-005  atm-m3/mole
   Group Method:   4.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.235E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -3.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9630
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2121  (months      )
   Biowin4 (Primary Survey Model) :   3.0078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.1980
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.00292 Pa (2.19E-005 mm Hg)
  Log Koa (Koawin est  ): 9.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.000333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0358 
       Mackay model           :  0.0759 
       Octanol/air (Koa) model:  0.0259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6488 E-12 cm3/molecule-sec
      Half-Life =     6.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.709E+004
      Log Koc:  4.233 

 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 = 4.610 (BCF = 4.077e+004)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.81  hours   (1.242 days)
    Half-Life from Model Lake :      494.2  hours   (20.59 days)

 Removal In Wastewater Treatment:
    Total removal:              92.51  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.559           156          1000       
   Water     2.65            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

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