ChemSpider 2D Image | Ethyl (2-iodophenyl)carbamate | C9H10INO2

Ethyl (2-iodophenyl)carbamate

  • Molecular FormulaC9H10INO2
  • Average mass291.086 Da
  • Monoisotopic mass290.975616 Da
  • ChemSpider ID9284198

More details:

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

(2-Iodophényl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(2-iodophenyl)-, ethyl ester [ACD/Index Name]
Ethyl (2-iodophenyl)carbamate [ACD/IUPAC Name]
Ethyl-(2-iodphenyl)carbamat [German] [ACD/IUPAC Name]
98952-64-8 [RN]
CARBAMIC ACID, (2-IODOPHENYL)-, ETHYL ESTER
ETHYL N-(2-IODOPHENYL)CARBAMATE
N-(ethoxycarbonyl)-2-iodoaniline

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

Density: 1.7±0.1 g/cm3
Boiling Point: 273.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 119.3±22.6 °C
Index of Refraction: 1.633
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.17
ACD/KOC (pH 5.5): 780.96
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.17
ACD/KOC (pH 7.4): 780.96
Polar Surface Area: 38 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 167.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000199  (Modified Grain method)
    Subcooled liquid VP: 0.000847 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):  16.94
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.499E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -6.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0701
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4987
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  0.113 Pa (0.000847 mm Hg)
  Log Koa (Koawin est  ): 9.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-005 
       Octanol/air (Koa) model:  0.0023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000959 
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7414 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.3
      Log Koc:  2.138 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.926 (BCF = 84.26)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+005  hours   (6194 days)
    Half-Life from Model Lake : 1.622E+006  hours   (6.757E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0453          13.7         1000       
   Water     12.3            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.722           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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