ChemSpider 2D Image | 3-NITRO-4-PIPERIDINOBENZALDEHYDE | C12H14N2O3

3-NITRO-4-PIPERIDINOBENZALDEHYDE

  • Molecular FormulaC12H14N2O3
  • Average mass234.251 Da
  • Monoisotopic mass234.100449 Da
  • ChemSpider ID2018725

More details:

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

39911-29-0 [RN]
3-Nitro-4-(1-piperidinyl)benzaldehyd [German] [ACD/IUPAC Name]
3-Nitro-4-(1-piperidinyl)benzaldehyde [ACD/IUPAC Name]
3-Nitro-4-(1-pipéridinyl)benzaldéhyde [French] [ACD/IUPAC Name]
3-nitro-4-(piperidin-1-yl)benzaldehyde
3-NITRO-4-PIPERIDINOBENZALDEHYDE
Benzaldehyde, 3-nitro-4-(1-piperidinyl)- [ACD/Index Name]
[39911-29-0] [RN]
3-nitro-4-(1-piperidino)benzaldehyde
3-nitro-4-piperidin-1-ylbenzaldehyde
More...

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

CCRIS 4693 [DBID]
ZINC03883972 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B22381
      36/37/38 Alfa Aesar B22381
      H315-H319-H335 Alfa Aesar B22381
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22381
      Warning Alfa Aesar B22381
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22381

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

Density: 1.3±0.1 g/cm3
Boiling Point: 408.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 200.9±27.3 °C
Index of Refraction: 1.612
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.57
ACD/KOC (pH 5.5): 990.53
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.57
ACD/KOC (pH 7.4): 990.62
Polar Surface Area: 66 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 185.2±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-013  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  5191
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4106.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -17.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7149
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4528
   Biowin6 (MITI Non-Linear Model):   0.3626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4403
 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):  5.09E-009 Pa (3.82E-011 mm Hg)
  Log Koa (Koawin est  ): 17.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  589 
       Octanol/air (Koa) model:  1.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8033 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.431 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    :  586.9
      Log Koc:  2.769 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.742E+015  hours   (1.559E+014 days)
    Half-Life from Model Lake : 4.082E+016  hours   (1.701E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.08e-007       4.86         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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