ChemSpider 2D Image | N-[1-(1H-Benzotriazol-1-yl)butyl]-2-pyridinamine | C15H17N5

N-[1-(1H-Benzotriazol-1-yl)butyl]-2-pyridinamine

  • Molecular FormulaC15H17N5
  • Average mass267.329 Da
  • Monoisotopic mass267.148407 Da
  • ChemSpider ID2010889

More details:

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

1H-1,2,3-Benzotriazole-1-methanamine, α-propyl-N-2-pyridinyl- [ACD/Index Name]
N-[1-(1H-Benzotriazol-1-yl)butyl]-2-pyridinamin [German] [ACD/IUPAC Name]
N-[1-(1H-Benzotriazol-1-yl)butyl]-2-pyridinamine [ACD/IUPAC Name]
N-[1-(1H-Benzotriazol-1-yl)butyl]-2-pyridinamine [French] [ACD/IUPAC Name]
N-[1-(1H-Benzotriazol-1-yl)butyl]pyridin-2-amine
N2-[1-(1H-1,2,3-benzotriazol-1-yl)butyl]pyridin-2-amine
111184-85-1 [RN]
N-[1-(1H-1,2,3-benzotriazol-1-yl)butyl]-2-pyridinamine
N-[1-(1H-1,2,3-benzotriazol-1-yl)butyl]pyridin-2-amine

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

BIM-0013530.P001 [DBID]
CBMicro_013612 [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: 478.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.2±23.2 °C
Index of Refraction: 1.658
Molar Refractivity: 80.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 41.47
ACD/KOC (pH 5.5): 409.41
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.12
ACD/KOC (pH 7.4): 820.61
Polar Surface Area: 56 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 217.3±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  79.75
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.704E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -10.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2320
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1601
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2424
 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):  0.000644 Pa (4.83E-006 mm Hg)
  Log Koa (Koawin est  ): 13.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00466 
       Octanol/air (Koa) model:  6.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0155 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.469E+004
      Log Koc:  4.976 

 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 = 1.442 (BCF = 27.64)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.76E+009  hours   (7.332E+007 days)
    Half-Life from Model Lake :  1.92E+010  hours   (7.999E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       5.21e-006       7.55         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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