ChemSpider 2D Image | Cxa-10 | C18H33NO4

Cxa-10

  • Molecular FormulaC18H33NO4
  • Average mass327.459 Da
  • Monoisotopic mass327.240967 Da
  • ChemSpider ID21375709

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E)-10-Nitro-9-octadecenoic acid [ACD/IUPAC Name]
(9E)-10-Nitro-9-octadecensäure [German] [ACD/IUPAC Name]
(9E)-10-nitrooctadecenoic acid
10-nitro-9E-octadecenoic acid
10-Nitrooleate
10-nitro-oleic acid
1N19AGY57Y
875685-46-4 [RN]
9-Octadecenoic acid, 10-nitro-, (9E)- [ACD/Index Name]
Acide (9E)-10-nitro-9-octadécénoïque [French] [ACD/IUPAC Name]
More...

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 447.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±6.0 kJ/mol
Flash Point: 171.1±9.7 °C
Index of Refraction: 1.481
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 9932.22
ACD/KOC (pH 5.5): 14962.53
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 159.15
ACD/KOC (pH 7.4): 239.75
Polar Surface Area: 83 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 326.5±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-008  (Modified Grain method)
    Subcooled liquid VP: 9.67E-007 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):  0.01061
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052235 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -5.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7728
   Biowin2 (Non-Linear Model)     :   0.6996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1385  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0299  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6175
   Biowin6 (MITI Non-Linear Model):   0.5665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9159
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000129 Pa (9.67E-007 mm Hg)
  Log Koa (Koawin est  ): 12.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6358 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.739375 E-17 cm3/molecule-sec
      Half-Life =     1.550 Days (at 7E11 mol/cm3)
      Half-Life =     37.199 Hrs
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.346E+004
      Log Koc:  4.129 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+004  hours   (782.8 days)
    Half-Life from Model Lake : 2.051E+005  hours   (8546 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.158           5.9          1000       
   Water     4.09            360          1000       
   Soil      32.7            720          1000       
   Sediment  63.1            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

Click to predict properties on the Chemicalize site


Advertisement