ChemSpider 2D Image | 2-nitro-1-phenyl-1,3-propandiyldiacetat | C13H15NO6

2-nitro-1-phenyl-1,3-propandiyldiacetat

  • Molecular FormulaC13H15NO6
  • Average mass281.261 Da
  • Monoisotopic mass281.089935 Da
  • ChemSpider ID96000

More details:






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

(1R*,2R*)-2-Nitro-1-phenyl-1,3-propanediyl diacetate (9CI)
(1RS,2RS)-2-Nitro-1-phenyltrimethylene di(acetate)
1,3-Propanediol, 2-nitro-1-phenyl-, diacetate (ester) [ACD/Index Name]
2-nitro-1-phenyl-1,3-propandiyldiacetat
2-Nitro-1-phenyl-1,3-propandiyl-diacetat [German] [ACD/IUPAC Name]
2-Nitro-1-phenyl-1,3-propanediol diacetate (ester)
2-Nitro-1-phenyl-1,3-propanediyl diacetate [ACD/IUPAC Name]
2-Nitro-1-phenylpropan-1,3-diyldiacetat
2-Nitro-1-phenylpropane-1,3-diyl diacetate
Diacétate de 2-nitro-1-phényl-1,3-propanediyle [French] [ACD/IUPAC Name]
More...

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

BRN 3155634 [DBID]
Egyt 2248 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 161.3±29.9 °C
Index of Refraction: 1.519
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 8.41
ACD/KOC (pH 5.5): 111.58
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.17
Polar Surface Area: 98 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 225.7±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-005  (Modified Grain method)
    MP  (exp database):  70 deg C
    Subcooled liquid VP: 0.000173 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):  283.1
       log Kow used: 1.59 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  30 mg/L (20 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  543.87 mg/L
    Wat Sol (Exper. database match) =  30.00
       Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.550E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -8.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0901
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8800  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9047  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5937
   Biowin6 (MITI Non-Linear Model):   0.6294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6549
 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):  0.0231 Pa (0.000173 mm Hg)
  Log Koa (Koawin est  ): 10.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  0.00687 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00468 
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4840 E-12 cm3/molecule-sec
      Half-Life =     1.950 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.5
      Log Koc:  2.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.275E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.916  days   
  Kb Half-Life at pH 7:       1.723  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.522 (BCF = 3.328)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.888E+007  hours   (1.203E+006 days)
    Half-Life from Model Lake : 3.151E+008  hours   (1.313E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000704        46.8         1000       
   Water     27.9            360          1000       
   Soil      72              720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 662 hr




                    

Click to predict properties on the Chemicalize site






Advertisement