ChemSpider 2D Image | MFCD01075379 | C3H7NO5

MFCD01075379

  • Molecular FormulaC3H7NO5
  • Average mass137.091 Da
  • Monoisotopic mass137.032425 Da
  • ChemSpider ID62491

More details:

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

1,2,3-Propanetriol, 2-nitrate [ACD/Index Name]
1,2,3-Propanetriol, 2-nitrate (9CI)
1,3-Dihydroxy-2-propanyl nitrate [ACD/IUPAC Name]
1,3-Dihydroxy-2-propanylnitrat [German] [ACD/IUPAC Name]
1,3-dihydroxypropan-2-yl nitrate
200-835-2 [EINECS]
2-MONONITROGLYCERIN
2-mononitroglycerol
2-nitrooxy-propane-1,3-diol
620-12-2 [RN]
More...

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

K3K9AJ5J41 [DBID]
BRN 1765006 [DBID]
c0064 [DBID]
UNII:K3K9AJ5J41 [DBID]
UNII-K3K9AJ5J41 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 157.5±20.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.9±6.0 kJ/mol
Flash Point: 49.1±21.8 °C
Index of Refraction: 1.489
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.60
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.60
Polar Surface Area: 96 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 92.6±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.327  (Modified Grain method)
    MP  (exp database):  54 deg C
    BP  (exp database):  157.5 deg C
    Subcooled liquid VP: 0.605 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):  4.655e+005
       log Kow used: -0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -7.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9997
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2162  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9088  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6747
   Biowin6 (MITI Non-Linear Model):   0.7917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9877
 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):  80.7 Pa (0.605 mm Hg)
  Log Koa (Koawin est  ): 6.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E-008 
       Octanol/air (Koa) model:  1.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-006 
       Mackay model           :  2.98E-006 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0650 E-12 cm3/molecule-sec
      Half-Life =     5.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.468E+006  hours   (6.116E+004 days)
    Half-Life from Model Lake : 1.601E+007  hours   (6.672E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.011           124          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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