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ChemSpider 2D Image | (1E)-1-(2-Iodophenyl)-3,3-dimethyl-1-triazene | C8H10IN3

(1E)-1-(2-Iodophenyl)-3,3-dimethyl-1-triazene

  • Molecular FormulaC8H10IN3
  • Average mass275.090 Da
  • Monoisotopic mass274.991943 Da
  • ChemSpider ID264840
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-1-(2-Iodophenyl)-3,3-dimethyl-1-triazene [ACD/IUPAC Name]
(1E)-1-(2-Iodophényl)-3,3-diméthyl-1-triazène [French] [ACD/IUPAC Name]
(1E)-1-(2-Iodphenyl)-3,3-dimethyl-1-triazen [German] [ACD/IUPAC Name]
1-Triazene, 1-(2-iodophenyl)-3,3-dimethyl-, (1E)- [ACD/Index Name]
(1E)-1-(2-Iodophenyl)-3,3-dimethyltriaz-1-ene
66974-58-1 [RN]
N-(2-IODOPHENYL)DIAZENYL-N-METHYL-METHANAMINE

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

NSC173095 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 286.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 127.1±27.9 °C
Index of Refraction: 1.619
Molar Refractivity: 59.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.53
ACD/KOC (pH 5.5): 1714.73
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.54
ACD/KOC (pH 7.4): 1714.75
Polar Surface Area: 28 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 168.9±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) =  3.57
    Log Kow (Exper. database match) =  3.50
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00178  (Modified Grain method)
    Subcooled liquid VP: 0.00281 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):  17.53
       log Kow used: 3.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  822.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.675E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (exp database)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1420
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4566
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2952
 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):  0.375 Pa (0.00281 mm Hg)
  Log Koa (Koawin est  ): 8.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-006 
       Octanol/air (Koa) model:  0.000153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000289 
       Mackay model           :  0.00064 
       Octanol/air (Koa) model:  0.0121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0390 E-12 cm3/molecule-sec
      Half-Life =     3.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.4
      Log Koc:  2.377 

 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 = 1.000 (BCF = 10)
       log Kow used: 3.50 (expkow database)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7833  hours   (326.4 days)
    Half-Life from Model Lake : 8.559E+004  hours   (3566 days)

 Removal In Wastewater Treatment:
    Total removal:              13.04  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.57            84.5         1000       
   Water     13.8            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  1               8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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