Found 3180 results

Search term: MF = 'C_{12}H_{16}N_{6}O_{2}'
ChemSpider 2D Image | N~1~-[2-(Allyloxy)-3-methoxybenzyl]-1H-tetrazole-1,5-diamine | C12H16N6O2

N1-[2-(Allyloxy)-3-methoxybenzyl]-1H-tetrazole-1,5-diamine

  • Molecular FormulaC12H16N6O2
  • Average mass276.294 Da
  • Monoisotopic mass276.133484 Da
  • ChemSpider ID2407246

More details:

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

1H-Tetrazole-1,5-diamine, N1-[[3-methoxy-2-(2-propen-1-yloxy)phenyl]methyl]- [ACD/Index Name]
N-[2-(allyloxy)-3-methoxybenzyl]-N-(5-amino-1H-tetraazol-1-yl)amine
N1-[2-(Allyloxy)-3-methoxybenzyl]-1H-tetrazol-1,5-diamin [German] [ACD/IUPAC Name]
N1-[2-(Allyloxy)-3-methoxybenzyl]-1H-tetrazole-1,5-diamine [ACD/IUPAC Name]
N1-[2-(Allyloxy)-3-méthoxybenzyl]-1H-tétrazole-1,5-diamine [French] [ACD/IUPAC Name]
1H-tetrazole-1,5-diamine, N1-[[3-methoxy-2-(2-propenyloxy)phenyl]methyl]-
N*1*-(2-Allyloxy-3-methoxy-benzyl)-tetrazole-1,5-diamine

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

AP-970/42167830 [DBID]
BAS 07017369 [DBID]
MLS000122603 [DBID]
SMR000120034 [DBID]
ZINC04475581 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 476.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.9±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 73.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 44.56
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 44.59
Polar Surface Area: 100 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 206.5±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  1024
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34693 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.134E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -14.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6461
   Biowin2 (Non-Linear Model)     :   0.8422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1603
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3465
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 13.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2551 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.376 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4210
      Log Koc:  3.624 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.072E+012  hours   (1.697E+011 days)
    Half-Life from Model Lake : 4.442E+013  hours   (1.851E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.9e-009        2.46         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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