ChemSpider 2D Image | N-Allyl-3-iodoaniline | C9H10IN

N-Allyl-3-iodoaniline

  • Molecular FormulaC9H10IN
  • Average mass259.087 Da
  • Monoisotopic mass258.985779 Da
  • ChemSpider ID9532306

More details:

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

Benzenamine, 3-iodo-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-3-iodanilin [German] [ACD/IUPAC Name]
N-Allyl-3-iodoaniline [ACD/IUPAC Name]
N-Allyl-3-iodoaniline [French] [ACD/IUPAC Name]
848131-40-8 [RN]
MFCD16684851

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

Density: 1.6±0.1 g/cm3
Boiling Point: 306.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 139.1±23.2 °C
Index of Refraction: 1.646
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 250.67
ACD/KOC (pH 5.5): 1811.34
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 252.45
ACD/KOC (pH 7.4): 1824.21
Polar Surface Area: 12 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 159.1±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00257  (Modified Grain method)
    Subcooled liquid VP: 0.00524 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):  16.51
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.307E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -4.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3682
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4995
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0180
 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):  0.699 Pa (0.00524 mm Hg)
  Log Koa (Koawin est  ): 7.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-006 
       Octanol/air (Koa) model:  2.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000155 
       Mackay model           :  0.000343 
       Octanol/air (Koa) model:  0.00165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1117 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.034 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  358.2
      Log Koc:  2.554 

 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 = 2.100 (BCF = 125.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      743.7  hours   (30.99 days)
    Half-Life from Model Lake :       8248  hours   (343.7 days)

 Removal In Wastewater Treatment:
    Total removal:              16.68  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.41  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           3.45         1000       
   Water     17.7            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.79            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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