ChemSpider 2D Image | 2-Iodo-1-nitronaphthalene | C10H6INO2

2-Iodo-1-nitronaphthalene

  • Molecular FormulaC10H6INO2
  • Average mass299.065 Da
  • Monoisotopic mass298.944305 Da
  • ChemSpider ID309448

More details:

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

2-Iod-1-nitronaphthalin [German] [ACD/IUPAC Name]
2-Iodo-1-nitronaphtalène [French] [ACD/IUPAC Name]
2-Iodo-1-nitronaphthalene [ACD/IUPAC Name]
Naphthalene, 2-iodo-1-nitro- [ACD/Index Name]
7501-00-0 [RN]

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

NSC408049 [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: 378.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 182.8±23.2 °C
Index of Refraction: 1.741
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 454.09
ACD/KOC (pH 5.5): 2777.06
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 454.09
ACD/KOC (pH 7.4): 2777.06
Polar Surface Area: 46 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 157.5±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-006  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  1.436
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-007  atm-m3/mole
   Group Method:   9.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.792E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -4.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4585
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6999
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0494
 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):  0.00911 Pa (6.83E-005 mm Hg)
  Log Koa (Koawin est  ): 8.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000329 
       Octanol/air (Koa) model:  0.000176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  0.0139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0534 E-12 cm3/molecule-sec
      Half-Life =    10.154 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3576
      Log Koc:  3.553 

 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 = 2.499 (BCF = 315.1)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1041  hours   (43.39 days)
    Half-Life from Model Lake :  1.15E+004  hours   (479.4 days)

 Removal In Wastewater Treatment:
    Total removal:              37.38  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.96  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            244          1000       
   Water     15              900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  5.03            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement