ChemSpider 2D Image | 2-Nitro-1,3-propanediyl bis(2,2-dimethylpropanoate) | C13H23NO6

2-Nitro-1,3-propanediyl bis(2,2-dimethylpropanoate)

  • Molecular FormulaC13H23NO6
  • Average mass289.325 Da
  • Monoisotopic mass289.152527 Da
  • ChemSpider ID320612

More details:

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

2-Nitro-1,3-propandiyl-bis(2,2-dimethylpropanoat) [German] [ACD/IUPAC Name]
2-Nitro-1,3-propanediyl bis(2,2-dimethylpropanoate) [ACD/IUPAC Name]
2-Nitropropane-1,3-diyl bis(2,2-dimethylpropanoate)
Bis(2,2-diméthylpropanoate) de 2-nitro-1,3-propanediyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 2-nitro-1,3-propanediyl ester [ACD/Index Name]

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

AIDS131539 [DBID]
AIDS-131539 [DBID]
NCI60_007196 [DBID]
NSC623987 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 115.2±24.3 °C
Index of Refraction: 1.457
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 35.15
ACD/KOC (pH 5.5): 297.63
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 8.72
Polar Surface Area: 98 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 263.3±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000516  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  29.82
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  330.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.588E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -7.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5903
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7247
   Biowin6 (MITI Non-Linear Model):   0.6768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0800
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 9.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.00125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.0909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5521 E-12 cm3/molecule-sec
      Half-Life =     6.891 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    82.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.6
      Log Koc:  2.081 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.370E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.448  years  
  Kb Half-Life at pH 7:      34.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.362 (BCF = 22.99)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.33E+005  hours   (1.804E+004 days)
    Half-Life from Model Lake : 4.724E+006  hours   (1.968E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.0182          165          1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.169           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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