ChemSpider 2D Image | 2-Iodo-1-methoxy-4-nitrobenzene | C7H6INO3

2-Iodo-1-methoxy-4-nitrobenzene

  • Molecular FormulaC7H6INO3
  • Average mass279.032 Da
  • Monoisotopic mass278.939240 Da
  • ChemSpider ID85539

More details:

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

2-Iod-1-methoxy-4-nitrobenzol [German] [ACD/IUPAC Name]
2-Iodo-1-methoxy-4-nitrobenzene [ACD/IUPAC Name]
2-Iodo-1-méthoxy-4-nitrobenzène [French] [ACD/IUPAC Name]
2-iodo-1-methoxy-4-nitrobenzene|2-IODO-4-NITROANISOLE
5399-03-1 [RN]
[5399-03-1] [RN]
1-iodo-2-methoxy-5-nitrobenzene
2,5-Piperazinedione,3-methyl-, (3S)-
2-Iodo-1-methoxy-4-nitro-benzene
2-Iodo-1-methoxy-4-nitrobenzene, 2-Iodo-4-nitrophenyl methyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00024328 [DBID]
01.03.5399 [DBID]
1278045.0 [DBID]
5399--03-1 [DBID]
AA-516/30012030 [DBID]
CCRIS 4693 [DBID]
NSC3739 [DBID]
PubChem Substance ID 24859066 [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: 343.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 161.4±23.7 °C
Index of Refraction: 1.629
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.36
ACD/KOC (pH 5.5): 895.07
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.36
ACD/KOC (pH 7.4): 895.07
Polar Surface Area: 55 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 147.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000226  (Modified Grain method)
    Subcooled liquid VP: 0.00105 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):  16.15
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-007  atm-m3/mole
   Group Method:   1.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.138E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -4.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3170
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4693
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4342
 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):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 7.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  2.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  0.00189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7174 E-12 cm3/molecule-sec
      Half-Life =     6.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.6
      Log Koc:  2.351 

 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 = 1.655 (BCF = 45.21)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       87.5  hours   (3.646 days)
    Half-Life from Model Lake :       1095  hours   (45.61 days)

 Removal In Wastewater Treatment:
    Total removal:               6.82  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.08  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.26            149          1000       
   Water     18.5            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.483           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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