ChemSpider 2D Image | 5-nitro-2-pyrrolidin-1-ylbenzaldehyde | C11H12N2O3

5-nitro-2-pyrrolidin-1-ylbenzaldehyde

  • Molecular FormulaC11H12N2O3
  • Average mass220.225 Da
  • Monoisotopic mass220.084793 Da
  • ChemSpider ID2073764

More details:






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

30742-59-7 [RN]
5-Nitro-2-(1-pyrrolidinyl)benzaldehyd [German] [ACD/IUPAC Name]
5-Nitro-2-(1-pyrrolidinyl)benzaldehyde [ACD/IUPAC Name]
5-Nitro-2-(1-pyrrolidinyl)benzaldéhyde [French] [ACD/IUPAC Name]
5-nitro-2-(pyrrolidin-1-yl)benzaldehyde
5-nitro-2-pyrrolidin-1-ylbenzaldehyde
5-nitro-2-pyrrolidin-1-yl-benzaldehyde
Benzaldehyde, 5-nitro-2-(1-pyrrolidinyl)- [ACD/Index Name]
[30742-59-7] [RN]
5-Nitro-2-(1-pyrrolidinyl)-Benzaldehyde
More...

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

CCRIS 4693 [DBID]
ZINC03886827 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35769]
    • Safety:

      20/21/22 Novochemy [NC-35769]
      20/21/36/37/39 Novochemy [NC-35769]
      GHS07; GHS09 Novochemy [NC-35769]
      H332; H403 Novochemy [NC-35769]
      IRRITANT Matrix Scientific 047682
      Irritant SynQuest 4H54-1-B1
      P309+P311; P211; P242 Novochemy [NC-35769]
      R52/53 Novochemy [NC-35769]
      Warning Novochemy [NC-35769]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.0±27.3 °C
Index of Refraction: 1.632
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.48
ACD/KOC (pH 5.5): 411.08
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.48
ACD/KOC (pH 7.4): 411.08
Polar Surface Area: 66 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 167.5±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  88.37
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  398.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.132E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -7.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4170
   Biowin2 (Non-Linear Model)     :   0.9114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2995
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0966
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 10.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.00348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3940 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.3
      Log Koc:  1.871 

 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 = 1.283 (BCF = 19.19)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+006  hours   (5.527E+004 days)
    Half-Life from Model Lake : 1.447E+007  hours   (6.03E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.00527         6.69         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.147           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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