Found 65 results

Search term: MF = 'C_{25}H_{29}N'
ChemSpider 2D Image | 2,3-Bis(3-methyl-2-buten-1-yl)-1-(1-naphthylmethyl)-1H-pyrrole | C25H29N

2,3-Bis(3-methyl-2-buten-1-yl)-1-(1-naphthylmethyl)-1H-pyrrole

  • Molecular FormulaC25H29N
  • Average mass343.504 Da
  • Monoisotopic mass343.230011 Da
  • ChemSpider ID9534801

More details:

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

1H-Pyrrole, 2,3-bis(3-methyl-2-buten-1-yl)-1-(1-naphthalenylmethyl)- [ACD/Index Name]
2,3-Bis(3-methyl-2-buten-1-yl)-1-(1-naphthylmethyl)-1H-pyrrol [German] [ACD/IUPAC Name]
2,3-Bis(3-methyl-2-buten-1-yl)-1-(1-naphthylmethyl)-1H-pyrrole [ACD/IUPAC Name]
2,3-Bis(3-méthyl-2-butén-1-yl)-1-(1-naphtylméthyl)-1H-pyrrole [French] [ACD/IUPAC Name]
1H-PYRROLE, 2,3-BIS(3-METHYL-2-BUTENYL)-1-(1-NAPHTHALENYLMETHYL)-
824421-69-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 483.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 246.3±20.1 °C
Index of Refraction: 1.548
Molar Refractivity: 113.3±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.16
ACD/LogD (pH 5.5): 7.24
ACD/BCF (pH 5.5): 186616.83
ACD/KOC (pH 5.5): 206311.17
ACD/LogD (pH 7.4): 7.24
ACD/BCF (pH 7.4): 186616.83
ACD/KOC (pH 7.4): 206311.17
Polar Surface Area: 5 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 33.7±7.0 dyne/cm
Molar Volume: 356.7±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) =  9.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  0.0001354
       log Kow used: 9.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.02  (KowWin est)
  Log Kaw used:  -3.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6933
   Biowin2 (Non-Linear Model)     :   0.3285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2151  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3889
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7390
 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):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  0.326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 430.8188 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.876 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.959E+007
      Log Koc:  7.292 

 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 = 2.048 (BCF = 111.8)
       log Kow used: 9.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.12  hours   (2.422 days)
    Half-Life from Model Lake :      789.4  hours   (32.89 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0032          0.208        1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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