ChemSpider 2D Image | 2-Hexyl-2-nitro-1,3-propanediol | C9H19NO4

2-Hexyl-2-nitro-1,3-propanediol

  • Molecular FormulaC9H19NO4
  • Average mass205.251 Da
  • Monoisotopic mass205.131409 Da
  • ChemSpider ID2063867

More details:

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

1,3-Propanediol, 2-hexyl-2-nitro- [ACD/Index Name]
2-Hexyl-2-nitro-1,3-propandiol [German] [ACD/IUPAC Name]
2-Hexyl-2-nitro-1,3-propanediol [ACD/IUPAC Name]
2-Hexyl-2-nitro-1,3-propanediol [French] [ACD/IUPAC Name]
1,3-Propanediol,2-hexyl-2-nitro-
2-HEXYL-2-NITROPROPANE-1,3-DIOL
64470-16-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 362.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.4±6.0 kJ/mol
Flash Point: 154.3±13.6 °C
Index of Refraction: 1.483
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.29
ACD/KOC (pH 5.5): 418.64
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.29
ACD/KOC (pH 7.4): 418.64
Polar Surface Area: 86 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 184.9±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-007  (Modified Grain method)
    Subcooled liquid VP: 5.86E-006 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):  1413
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28040 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -7.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8918
   Biowin2 (Non-Linear Model)     :   0.9206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9261  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8377
   Biowin6 (MITI Non-Linear Model):   0.8843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5520
 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):  0.000781 Pa (5.86E-006 mm Hg)
  Log Koa (Koawin est  ): 8.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00384 
       Octanol/air (Koa) model:  0.000201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.0159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0414 E-12 cm3/molecule-sec
      Half-Life =     1.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.268 (BCF = 1.855)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.545E+006  hours   (6.437E+004 days)
    Half-Life from Model Lake : 1.685E+007  hours   (7.022E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0135          36.5         1000       
   Water     32.1            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 627 hr

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