ChemSpider 2D Image | Iodopropynyl butylcarbamate | C8H12INO2

Iodopropynyl butylcarbamate

  • Molecular FormulaC8H12INO2
  • Average mass281.091 Da
  • Monoisotopic mass280.991272 Da
  • ChemSpider ID55933

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

259-627-5 [EINECS]
3-Iod-2-propin-1-yl-butylcarbamat [German] [ACD/IUPAC Name]
3-Iod-2-propin-1-yl-hydrogenbutylkohlenstoffimidat [German] [ACD/IUPAC Name]
3-Iodo-2-propyn-1-yl butylcarbamate [ACD/IUPAC Name]
3-Iodo-2-propyn-1-yl hydrogen butylcarbonimidate [ACD/IUPAC Name]
3-Iodo-2-propynyl butylcarbamate
3-Iodo-2-propynyl N-butylcarbamate
3-iodo-2-propynyl-butylcarbamate
3-Iodo-2-propynylbutylcarbamate
3-Iodo-2-propynyl-N-butylcarbamate
More...

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

521949_ALDRICH [DBID]
BRN 2248232 [DBID]
Caswell No. 501A [DBID]
EPA Pesticide Chemical Code 107801 [DBID]
HSDB 7314 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 321.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.3±6.0 kJ/mol
Flash Point: 148.1±28.4 °C
Index of Refraction: 1.525
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 93.02
ACD/KOC (pH 5.5): 673.89
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 92.48
ACD/KOC (pH 7.4): 669.97
Polar Surface Area: 42 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 38.0±7.0 dyne/cm
Molar Volume: 186.5±7.0 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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000462  (Modified Grain method)
    Subcooled liquid VP: 0.00186 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):  126.6
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.87 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -6.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8017
   Biowin2 (Non-Linear Model)     :   0.8665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9049  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0305
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5427
 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):  0.248 Pa (0.00186 mm Hg)
  Log Koa (Koawin est  ): 8.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  0.00019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000437 
       Mackay model           :  0.000967 
       Octanol/air (Koa) model:  0.0149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5485 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.024 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000420 E-17 cm3/molecule-sec
      Half-Life =  2728.568 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.3
      Log Koc:  2.563 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.407E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.680  hours  
  Kb Half-Life at pH 7:       5.700  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.190 (BCF = 15.48)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+005  hours   (4580 days)
    Half-Life from Model Lake : 1.199E+006  hours   (4.997E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.137           10           1000       
   Water     20.2            360          1000       
   Soil      79.5            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 682 hr




                    

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