ChemSpider 2D Image | 4-(1-methyl-1,3-benzodiazol-2-yl)butan-1-amine | C12H17N3

4-(1-methyl-1,3-benzodiazol-2-yl)butan-1-amine

  • Molecular FormulaC12H17N3
  • Average mass203.283 Da
  • Monoisotopic mass203.142242 Da
  • ChemSpider ID2403822

More details:

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

173838-84-1 [RN]
1H-Benzimidazole-2-butanamine, 1-methyl- [ACD/Index Name]
4-(1-methyl-1,3-benzodiazol-2-yl)butan-1-amine
4-(1-methyl-1H-1,3-benzodiazol-2-yl)butan-1-amine
4-(1-Methyl-1H-benzimidazol-2-yl)-1-butanamin [German] [ACD/IUPAC Name]
4-(1-Methyl-1H-benzimidazol-2-yl)-1-butanamine [ACD/IUPAC Name]
4-(1-Méthyl-1H-benzimidazol-2-yl)-1-butanamine [French] [ACD/IUPAC Name]
4-(1-methyl-1H-benzo[d]imidazol-2-yl)butan-1-amine
4-(1-Methyl-1H-benzoimidazol-2-yl)-butylamine
4-(1-methylbenzimidazol-2-yl)butan-1-amine

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

BAS 05124795 [DBID]
MFCD06010234 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 381.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.6±23.2 °C
Index of Refraction: 1.598
Molar Refractivity: 61.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -1.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 180.2±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 2.14E-005 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):  4376
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1390.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.680E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -7.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8593
   Biowin2 (Non-Linear Model)     :   0.8592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2665
   Biowin6 (MITI Non-Linear Model):   0.1231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5083
 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):  0.00285 Pa (2.14E-005 mm Hg)
  Log Koa (Koawin est  ): 9.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.000617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0366 
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  0.047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2495 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2688
      Log Koc:  3.429 

 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 = 1.095 (BCF = 12.45)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.013E+005  hours   (1.672E+004 days)
    Half-Life from Model Lake : 4.378E+006  hours   (1.824E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.0159          2.05         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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