ChemSpider 2D Image | 1-[4-(Adamantan-1-yl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde | C23H27NO

1-[4-(Adamantan-1-yl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

  • Molecular FormulaC23H27NO
  • Average mass333.467 Da
  • Monoisotopic mass333.209259 Da
  • ChemSpider ID2543541

More details:

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

1-[4-(Adamantan-1-yl)phenyl]-2,5-dimethyl-1H-pyrrol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-[4-(Adamantan-1-yl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde [ACD/IUPAC Name]
1-[4-(Adamantan-1-yl)phényl]-2,5-diméthyl-1H-pyrrole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-(4-tricyclo[3.3.1.13,7]dec-1-ylphenyl)- [ACD/Index Name]
1-[4-(1-adamantyl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
494832-57-4 [RN]
CLZNKQWINRJGFS-UHFFFAOYSA-N
MFCD02629491 [MDL number]

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

AH-487/15274021 [DBID]
ZINC04088247 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 483.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 246.0±25.4 °C
    Index of Refraction: 1.663
    Molar Refractivity: 100.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.76
    ACD/LogD (pH 5.5): 6.05
    ACD/BCF (pH 5.5): 23480.20
    ACD/KOC (pH 5.5): 46787.96
    ACD/LogD (pH 7.4): 6.05
    ACD/BCF (pH 7.4): 23480.20
    ACD/KOC (pH 7.4): 46787.96
    Polar Surface Area: 22 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 271.9±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.13E-007 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):  0.007155
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-010  atm-m3/mole
   Group Method:   4.66E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.095E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -8.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7988
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1227  (months      )
   Biowin4 (Primary Survey Model) :   3.2728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4788
   Biowin6 (MITI Non-Linear Model):   0.1528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1980
 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):  8.17E-005 Pa (6.13E-007 mm Hg)
  Log Koa (Koawin est  ): 15.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0367 
       Octanol/air (Koa) model:  583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.57 
       Mackay model           :  0.746 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.0775 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.993E+005
      Log Koc:  5.845 

 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 = 4.716 (BCF = 5.197e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.294E+006  hours   (9.56E+004 days)
    Half-Life from Model Lake : 2.503E+007  hours   (1.043E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00232         1.17         1000       
   Water     1.33            1.44e+003    1000       
   Soil      40.5            2.88e+003    1000       
   Sediment  58.2            1.3e+004     0          
     Persistence Time: 5.75e+003 hr

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