ChemSpider 2D Image | Methyl 2-hydroxy-5-nitrocyclotetradecanecarboxylate | C16H29NO5

Methyl 2-hydroxy-5-nitrocyclotetradecanecarboxylate

  • Molecular FormulaC16H29NO5
  • Average mass315.405 Da
  • Monoisotopic mass315.204559 Da
  • ChemSpider ID9078417

More details:

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

2-Hydroxy-5-nitrocyclotétradécanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclotetradecanecarboxylic acid, 2-hydroxy-5-nitro-, methyl ester [ACD/Index Name]
Methyl 2-hydroxy-5-nitrocyclotetradecanecarboxylate [ACD/IUPAC Name]
Methyl-2-hydroxy-5-nitrocyclotetradecancarboxylat [German] [ACD/IUPAC Name]
113734-66-0 [RN]
METHYL 2-HYDROXY-5-NITROCYCLOTETRADECANE-1-CARBOXYLATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.7±6.0 kJ/mol
Flash Point: 225.5±28.7 °C
Index of Refraction: 1.491
Molar Refractivity: 83.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.55
ACD/KOC (pH 5.5): 1776.32
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 193.98
ACD/KOC (pH 7.4): 1414.79
Polar Surface Area: 92 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 287.9±5.0 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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-009  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  1.305
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  525.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-011  atm-m3/mole
   Group Method:   7.39E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -8.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9303
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5334
   Biowin6 (MITI Non-Linear Model):   0.2897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1407
 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):  8.05E-006 Pa (6.04E-008 mm Hg)
  Log Koa (Koawin est  ): 12.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7092 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  598.8
      Log Koc:  2.777 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.959E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.205  years  
  Kb Half-Life at pH 7:      22.054  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.450 (BCF = 281.5)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.407E+008  hours   (5.863E+006 days)
    Half-Life from Model Lake : 1.535E+009  hours   (6.396E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.00216         10.4         1000       
   Water     15.6            360          1000       
   Soil      82              720          1000       
   Sediment  2.41            3.24e+003    0          
     Persistence Time: 799 hr

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