ChemSpider 2D Image | 3-nitro-4-(1-pyrrolidino)Benzaldehyde | C11H12N2O3

3-nitro-4-(1-pyrrolidino)Benzaldehyde

  • Molecular FormulaC11H12N2O3
  • Average mass220.225 Da
  • Monoisotopic mass220.084793 Da
  • ChemSpider ID521191

More details:






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

284679-97-6 [RN]
3-nitro-4-(1-pyrrolidino)Benzaldehyde
3-Nitro-4-(1-pyrrolidinyl)benzaldehyd [German] [ACD/IUPAC Name]
3-Nitro-4-(1-pyrrolidinyl)benzaldehyde [ACD/IUPAC Name]
3-Nitro-4-(1-pyrrolidinyl)benzaldéhyde [French] [ACD/IUPAC Name]
3-nitro-4-(pyrrolidin-1-yl)benzaldehyde
3-Nitro-4-pyrrolidin-1-yl-benzaldehyde
Benzaldehyde, 3-nitro-4-(1-pyrrolidinyl)- [ACD/Index Name]
MFCD00455104 [MDL number]
3-Nitro-4-(1-pyrrolidinyl)benzenecarbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC04288322 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 396.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.8±26.5 °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: 3.21
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.32
ACD/KOC (pH 5.5): 533.55
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.32
ACD/KOC (pH 7.4): 533.56
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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-013  (Modified Grain method)
    Subcooled liquid VP: 9.35E-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):  1.622e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8271.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.495E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -17.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7216
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4748
   Biowin6 (MITI Non-Linear Model):   0.4023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3203
 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):  1.25E-008 Pa (9.35E-011 mm Hg)
  Log Koa (Koawin est  ): 17.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  241 
       Octanol/air (Koa) model:  7.78E+004 
   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 =  42.6804 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.007 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    :  318.2
      Log Koc:  2.503 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.811E+015  hours   (2.005E+014 days)
    Half-Life from Model Lake : 5.249E+016  hours   (2.187E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       3.38e-008       6.01         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr




                    

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