ChemSpider 2D Image | N-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-2-propanyl}-N-nitrosoaniline | C18H20N6O

N-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-2-propanyl}-N-nitrosoaniline

  • Molecular FormulaC18H20N6O
  • Average mass336.391 Da
  • Monoisotopic mass336.169861 Da
  • ChemSpider ID3049951

More details:






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

1H-Tetrazole-5-methanamine, 1-(2,6-dimethylphenyl)-α,α-dimethyl-N-nitroso-N-phenyl- [ACD/Index Name]
N-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-2-propanyl}-N-nitrosoanilin [German] [ACD/IUPAC Name]
N-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-2-propanyl}-N-nitrosoaniline [ACD/IUPAC Name]
N-{2-[1-(2,6-Diméthylphényl)-1H-tétrazol-5-yl]-2-propanyl}-N-nitrosoaniline [French] [ACD/IUPAC Name]
N-{2-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]propan-2-yl}-N-nitrosoaniline
371958-32-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
N-(2-(1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl)propan-2-yl)-N-phenylnitrous amide
N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-N-phenylnitrous amide
N-{1-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]-1-methylethyl}-N-nitrosoaniline

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

ZINC04836913 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 544.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.3±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 98.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 354.08
ACD/KOC (pH 5.5): 2324.08
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 354.08
ACD/KOC (pH 7.4): 2324.10
Polar Surface Area: 76 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 276.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-010  (Modified Grain method)
    Subcooled liquid VP: 6.93E-008 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):  10.18
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.904E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1164
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7308  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0953  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2761
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9461
 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):  9.24E-006 Pa (6.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  39.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7368 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.212E+006
      Log Koc:  6.083 

 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 = 1.884 (BCF = 76.59)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.113E+009  hours   (1.297E+008 days)
    Half-Life from Model Lake : 3.396E+010  hours   (1.415E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       1.22e-005       11.3         1000       
   Water     5.19            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.382           3.89e+004    0          
     Persistence Time: 7.35e+003 hr




                    

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