ChemSpider 2D Image | GE0353332 | C11H11NO4

GE0353332

  • Molecular FormulaC11H11NO4
  • Average mass221.209 Da
  • Monoisotopic mass221.068802 Da
  • ChemSpider ID1064731
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Nitrophényl)acrylate d'éthyle [French] [ACD/IUPAC Name]
213-463-0 [EINECS]
2-Propenoic acid, 3- (4-nitrophenyl)-, ethyl ester
2-Propenoic acid, 3-(4-nitrophenyl)-, ethyl ester, (2E)- [ACD/Index Name]
953-26-4 [RN]
Ethyl (2E)-3-(4-nitrophenyl)acrylate [ACD/IUPAC Name]
ethyl (2E)-3-(4-nitrophenyl)prop-2-enoate
Ethyl-(2E)-3-(4-nitrophenyl)acrylat [German] [ACD/IUPAC Name]
GE0353332
MFCD00007380 [MDL number]
More...

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

139300_ALDRICH [DBID]
AI3-19857 [DBID]
AIDS160561 [DBID]
AIDS-160561 [DBID]
BRN 2052533 [DBID]
NSC 4697 [DBID]
NSC4697 [DBID]
NSC636709 [DBID]
ZINC01081080 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 326.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 141.1±22.9 °C
Index of Refraction: 1.583
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.21
ACD/KOC (pH 5.5): 638.25
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.21
ACD/KOC (pH 7.4): 638.25
Polar Surface Area: 72 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 178.7±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-005  (Modified Grain method)
    MP  (exp database):  138-140 deg C
    Subcooled liquid VP: 0.00041 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):  73.08
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-008  atm-m3/mole
   Group Method:   9.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -6.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5114
   Biowin2 (Non-Linear Model)     :   0.8082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3053
   Biowin6 (MITI Non-Linear Model):   0.0557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2115
 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):  0.0547 Pa (0.00041 mm Hg)
  Log Koa (Koawin est  ): 8.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E-005 
       Octanol/air (Koa) model:  0.000129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00198 
       Mackay model           :  0.00437 
       Octanol/air (Koa) model:  0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6308 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.2908 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.284 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): 0.00317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  549.5
      Log Koc:  2.740 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.133E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.939  years  
  Kb Half-Life at pH 7:      19.386  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.353 (BCF = 22.53)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  9.58E+004  hours   (3992 days)
    Half-Life from Model Lake : 1.045E+006  hours   (4.355E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0604          8.17         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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