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ChemSpider 2D Image | 2-Heptyl-1H-benzimidazole | C14H20N2

2-Heptyl-1H-benzimidazole

  • Molecular FormulaC14H20N2
  • Average mass216.322 Da
  • Monoisotopic mass216.162643 Da
  • ChemSpider ID507161

More details:

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

1H-Benzimidazole, 2-heptyl- [ACD/Index Name]
2-Heptyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Heptyl-1H-benzimidazole [ACD/IUPAC Name]
2-Heptyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-heptyl-1H-benzo[d]imidazole
5851-49-0 [RN]
MFCD00459384 [MDL number]
[5851-49-0] [RN]
12H-Dibenzo[d,g][1,3]dioxocin-12-one [ACD/Index Name] [ACD/IUPAC Name]
2-Hept-1-yl-1H-benzimidazole
More...

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

AF-962/00509010 [DBID]
BAS 00284534 [DBID]
BIM-0009064.P001 [DBID]
CBMicro_009130 [DBID]
ZINC08385772 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 392.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 193.0±5.7 °C
Index of Refraction: 1.573
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 545.18
ACD/KOC (pH 5.5): 1972.95
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2727.88
ACD/KOC (pH 7.4): 9871.82
Polar Surface Area: 29 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 210.4±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 3.61E-006 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):  3.297
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -4.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8077
   Biowin2 (Non-Linear Model)     :   0.9135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2932
   Biowin6 (MITI Non-Linear Model):   0.2321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0652
 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):  0.000481 Pa (3.61E-006 mm Hg)
  Log Koa (Koawin est  ): 8.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00623 
       Octanol/air (Koa) model:  0.000146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.184 
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5717 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7212
      Log Koc:  3.858 

 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 = 2.941 (BCF = 872.9)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      391.2  hours   (16.3 days)
    Half-Life from Model Lake :       4390  hours   (182.9 days)

 Removal In Wastewater Treatment:
    Total removal:              67.37  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.72  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.224           2.63         1000       
   Water     20.3            360          1000       
   Soil      66.5            720          1000       
   Sediment  12.9            3.24e+003    0          
     Persistence Time: 532 hr

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