ChemSpider 2D Image | (4-{2-Cyano-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-3-oxo-1-propen-1-yl}phenoxy)acetic acid | C20H15N3O8

(4-{2-Cyano-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-3-oxo-1-propen-1-yl}phenoxy)acetic acid

  • Molecular FormulaC20H15N3O8
  • Average mass425.348 Da
  • Monoisotopic mass425.085907 Da
  • ChemSpider ID4216320

More details:

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

(4-{2-Cyan-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-3-oxo-1-propen-1-yl}phenoxy)essigsäure [German] [ACD/IUPAC Name]
(4-{2-Cyano-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-3-oxo-1-propen-1-yl}phenoxy)acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[4-[2-cyano-3-[(2,3-dihydro-7-nitro-1,4-benzodioxin-6-yl)amino]-3-oxo-1-propen-1-yl]phenoxy]- [ACD/Index Name]
Acide (4-{2-cyano-3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-3-oxo-1-propén-1-yl}phénoxy)acétique [French] [ACD/IUPAC Name]
1025645-97-9 [RN]
2-(4-{2-cyano-2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}phenoxy)acetic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 727.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 393.8±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 77.9±3.0 dyne/cm
Molar Volume: 277.0±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-016  (Modified Grain method)
    Subcooled liquid VP: 5.34E-013 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):  2.119
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -20.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2256
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1433  (months      )
   Biowin4 (Primary Survey Model) :   3.8828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3686
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0852
 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):  7.12E-011 Pa (5.34E-013 mm Hg)
  Log Koa (Koawin est  ): 23.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+004 
       Octanol/air (Koa) model:  2.5E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7526 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.355 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  354
      Log Koc:  2.549 

 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: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.945E+018  hours   (3.727E+017 days)
    Half-Life from Model Lake : 9.758E+019  hours   (4.066E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       2.67e-009       2.68         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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