ChemSpider 2D Image | (2E)-3-{4-[(1E)-3,3-Dimethyl-1-triazen-1-yl]phenyl}acrylic acid | C11H13N3O2

(2E)-3-{4-[(1E)-3,3-Dimethyl-1-triazen-1-yl]phenyl}acrylic acid

  • Molecular FormulaC11H13N3O2
  • Average mass219.240 Da
  • Monoisotopic mass219.100784 Da
  • ChemSpider ID4513973

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-{4-[(1E)-3,3-Dimethyl-1-triazen-1-yl]phenyl}acrylic acid [ACD/IUPAC Name]
(2E)-3-{4-[(1E)-3,3-Dimethyl-1-triazen-1-yl]phenyl}acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-[(1E)-3,3-dimethyl-1-triazen-1-yl]phenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-{4-[(1E)-3,3-diméthyl-1-triazén-1-yl]phényl}acrylique [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-(3,3-dimethyl-1-triazenyl)phenyl)-
2-Propenoic acid, 3-[4-(3,3-dimethyl-1-triazenyl)phenyl]-
59971-42-5 [RN]
Cinnamic acid, p-(3,3-dimethyltriazeno)-
p-(3,3-Dimethyltriazeno)cinnamic acid

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

BRN 1819494 [DBID]
NSC289112 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 371.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 178.6±28.4 °C
Index of Refraction: 1.552
Molar Refractivity: 62.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 57.78
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 194.2±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) =  2.48
    Log Kow (Exper. database match) =  2.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-006  (Modified Grain method)
    Subcooled liquid VP: 7.55E-005 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):  461.5
       log Kow used: 2.66 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9096.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.351E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (exp database)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7159
   Biowin2 (Non-Linear Model)     :   0.6315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0793  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9170  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2871
   Biowin6 (MITI Non-Linear Model):   0.1098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3349
 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):  0.0101 Pa (7.55E-005 mm Hg)
  Log Koa (Koawin est  ): 12.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000298 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5160 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  26.1760 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.903 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.09
      Log Koc:  1.624 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.66 (expkow database)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.72E+008  hours   (2.8E+007 days)
    Half-Life from Model Lake : 7.331E+009  hours   (3.055E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.34e-005       7.7          1000       
   Water     17.9            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.163           3.24e+003    0          
     Persistence Time: 762 hr

Click to predict properties on the Chemicalize site


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