ChemSpider 2D Image | (Z)-3-nitrocinnamic acid | C9H7NO4

(Z)-3-nitrocinnamic acid

  • Molecular FormulaC9H7NO4
  • Average mass193.156 Da
  • Monoisotopic mass193.037506 Da
  • ChemSpider ID4510507

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(3-Nitrophenyl)-2-propenoic acid
(2Z)-3-(3-Nitrophenyl)acrylic acid [ACD/IUPAC Name]
(2Z)-3-(3-Nitrophenyl)acrylsäure [German] [ACD/IUPAC Name]
(Z)-3-nitrocinnamic acid
2-Propenoic acid, 3-(3-nitrophenyl)-, (2Z)- [ACD/Index Name]
3-NITROCINNAMIC ACID, (Z)-
5676-61-9 [RN]
Acide (2Z)-3-(3-nitrophényl)acrylique [French] [ACD/IUPAC Name]
(2Z)-3-(3-NITROPHENYL)PROP-2-ENOIC ACID
(Z)-3-(3-nitrophenyl)acrylic acid
More...

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

Y0G9LX8N55 [DBID]
NSC5408 [DBID]
UNII:Y0G9LX8N55 [DBID]
UNII-Y0G9LX8N55 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 372.1±25.0 °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: 166.5±11.6 °C
Index of Refraction: 1.655
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.16
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 136.9±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) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-013  (Modified Grain method)
    Subcooled liquid VP: 8.86E-011 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):  2.148e+005
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1565.5 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 :   1.41E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.301E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -18.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7278
   Biowin2 (Non-Linear Model)     :   0.7098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1347  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9532  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3516
   Biowin6 (MITI Non-Linear Model):   0.2400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0564
 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):  1.18E-008 Pa (8.86E-011 mm Hg)
  Log Koa (Koawin est  ): 17.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  254 
       Octanol/air (Koa) model:  2.08E+005 
   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 =  20.6519 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  23.3119 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.215 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.506 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.86
      Log Koc:  1.600 

 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: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.786E+016  hours   (2.411E+015 days)
    Half-Life from Model Lake : 6.312E+017  hours   (2.63E+016 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       4.75e-009       8.43         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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