ChemSpider 2D Image | MFCD00135011 | C11H15N3O6

MFCD00135011

  • Molecular FormulaC11H15N3O6
  • Average mass285.253 Da
  • Monoisotopic mass285.096100 Da
  • ChemSpider ID17347251

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-[(2-Nitrophenyl)hydrazono]-1,2,3,5-pentanetetrol [ACD/IUPAC Name]
(4E)-4-[(2-Nitrophényl)hydrazono]-1,2,3,5-pentanetétrol [French] [ACD/IUPAC Name]
(4E)-4-[(2-Nitrophenyl)hydrazono]-1,2,3,5-pentantetrol [German] [ACD/IUPAC Name]
6155-41-5 [RN]
D-Ribulose o-nitrophenylhydrazone
MFCD00135011
(4E)-4-[2-(2-Nitrophenyl)hydrazinylidene]pentane-1,2,3,5-tetrol (non-preferred name)
4-[2-(2-NITROPHENYL)HYDRAZIN-1-YLIDENE]PENTANE-1,2,3,5-TETROL
D-RIBULOSE O-NITROPHENYL-HYDRAZONE

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

R9375_SIGMA [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: 607.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 321.5±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.45
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.45
Polar Surface Area: 151 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 68.1±7.0 dyne/cm
Molar Volume: 185.2±7.0 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) =  -1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-013  (Modified Grain method)
    Subcooled liquid VP: 4.85E-011 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):  4.93e+004
       log Kow used: -1.06 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.362E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.06  (KowWin est)
  Log Kaw used:  -13.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9416
   Biowin2 (Non-Linear Model)     :   0.7152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0391  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8456  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3508
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4916
 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):  6.47E-009 Pa (4.85E-011 mm Hg)
  Log Koa (Koawin est  ): 11.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  464 
       Octanol/air (Koa) model:  0.214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4783 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.02
      Log Koc:  1.231 

 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: -1.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.053E+011  hours   (1.689E+010 days)
    Half-Life from Model Lake : 4.421E+012  hours   (1.842E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00143         7.44         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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