ChemSpider 2D Image | AG 112 | C13H8N4O

AG 112

  • Molecular FormulaC13H8N4O
  • Average mass236.229 Da
  • Monoisotopic mass236.069809 Da
  • ChemSpider ID4485966

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-2-Amino-4-(4-hydroxyphenyl)-1,3-butadien-1,1,3-tricarbonitril [German] [ACD/IUPAC Name]
(3Z)-2-Amino-4-(4-hydroxyphenyl)-1,3-butadiene-1,1,3-tricarbonitrile [ACD/IUPAC Name]
(3Z)-2-Amino-4-(4-hydroxyphényl)-1,3-butadiène-1,1,3-tricarbonitrile [French] [ACD/IUPAC Name]
(3Z)-2-Amino-4-(4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
1,3-Butadiene-1,1,3-tricarbonitrile, 2-amino-4-(4-hydroxyphenyl)-, (3Z)- [ACD/Index Name]
122520-87-0 [RN]
AG 112
(3Z)-2-amino-3-[(4-hydroxyphenyl)methylidene]prop-1-ene-1,1,3-tricarbonitrile
1,3-Butadiene-1,1,3-tricarbonitrile, 2-amino-4-(4-hydroxyphenyl)- [ACD/Index Name]
144978-82-5 [RN]
More...

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

EU-0101140 [DBID]
Lopac-T-6943 [DBID]
NCGC00016041-01 [DBID]
T6943_SIGMA [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 642.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 342.1±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.11
ACD/KOC (pH 5.5): 111.92
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 109.17
Polar Surface Area: 118 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 80.3±3.0 dyne/cm
Molar Volume: 171.7±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-008 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):  5.192e+005
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.239E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -16.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8257
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5108  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3609
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6389
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 16.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  8.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1733 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.989 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.001215 E-17 cm3/molecule-sec
      Half-Life =   943.209 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.284E+004
      Log Koc:  4.359 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+015  hours   (4.34E+013 days)
    Half-Life from Model Lake : 1.136E+016  hours   (4.734E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.21e-010       7.97         1000       
   Water     45.7            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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