ChemSpider 2D Image | 26K1SX7D8A | C11H16N4O2

26K1SX7D8A

  • Molecular FormulaC11H16N4O2
  • Average mass236.270 Da
  • Monoisotopic mass236.127319 Da
  • ChemSpider ID89239

  • Double-bond stereo - Double-bond stereo

More details:

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

26K1SX7D8A
3-methyl-3-hydroxy-1-(p-isopropylcarbamoylphenyl)triazene
4-[(1E)-3-Hydroxy-3-methyl-1-triazen-1-yl]-N-isopropylbenzamid [German] [ACD/IUPAC Name]
4-[(1E)-3-Hydroxy-3-methyl-1-triazen-1-yl]-N-isopropylbenzamide [ACD/IUPAC Name]
4-[(1E)-3-Hydroxy-3-méthyl-1-triazén-1-yl]-N-isopropylbenzamide [French] [ACD/IUPAC Name]
41596-24-1 [RN]
Benzamide, 4-[(1E)-3-hydroxy-3-methyl-1-triazen-1-yl]-N-(1-methylethyl)- [ACD/Index Name]
PR-H-286-BS
32003-14-8 [RN]
3-METHYL-3-HYDROXY-1-(PARA-ISOPROPYLCARBAMOYLPHENYL)TRIAZENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1843121 [DBID]
NSC 166761 [DBID]
NSC166761 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.570
Molar Refractivity: 65.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.64
ACD/KOC (pH 5.5): 87.75
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 87.47
Polar Surface Area: 77 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 198.1±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-011  (Modified Grain method)
    Subcooled liquid VP: 2.17E-009 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):  629.8
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2371e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.009E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -13.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8452
   Biowin2 (Non-Linear Model)     :   0.9125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1193
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5181
 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):  2.89E-007 Pa (2.17E-009 mm Hg)
  Log Koa (Koawin est  ): 15.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3790 E-12 cm3/molecule-sec
      Half-Life =     0.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.6
      Log Koc:  2.394 

 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: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+012  hours   (4.814E+010 days)
    Half-Life from Model Lake :  1.26E+013  hours   (5.251E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       3.99e-006       16.7         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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