ChemSpider 2D Image | 1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde | C10H13NO

1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID604138

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

1-Cyclopropyl-2,5-dimethyl-1H-pyrrol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde [ACD/IUPAC Name]
1-Cyclopropyl-2,5-diméthyl-1H-pyrrole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxaldehyde, 1-cyclopropyl-2,5-dimethyl- [ACD/Index Name]
640264-45-5 [RN]
[640264-45-5] [RN]
1-Cyclopropyl-2,5-dimethyl -1H-pyrrole-3-carbaldehyde
1-Cyclopropyl-2,5-dimethyl-1 H -pyrrole-3-carbalde
1-Cyclopropyl-2,5-dimethyl-1 H -pyrrole-3-carbaldehyde
1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04309657 [DBID]
BAS 04818570 [DBID]
ZINC00065266 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 296.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 133.3±25.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 48.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 15.45
    ACD/KOC (pH 5.5): 247.01
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.45
    ACD/KOC (pH 7.4): 247.01
    Polar Surface Area: 22 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 38.5±7.0 dyne/cm
    Molar Volume: 142.8±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0064  (Modified Grain method)
    Subcooled liquid VP: 0.0135 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):  169.6
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  714.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.104E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -4.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0638
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7810
   Biowin6 (MITI Non-Linear Model):   0.8369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0809
 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):  1.8 Pa (0.0135 mm Hg)
  Log Koa (Koawin est  ): 7.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  1.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-005 
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  0.00113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.8205 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297.6
      Log Koc:  2.474 

 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 = 1.636 (BCF = 43.28)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1638  hours   (68.25 days)
    Half-Life from Model Lake : 1.798E+004  hours   (749 days)

 Removal In Wastewater Treatment:
    Total removal:               5.98  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0608          1.31         1000       
   Water     19.5            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.474           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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