ChemSpider 2D Image | 5-(Phenoxymethyl)-1,3,4-thiadiazol-2-amine | C9H9N3OS

5-(Phenoxymethyl)-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC9H9N3OS
  • Average mass207.252 Da
  • Monoisotopic mass207.046631 Da
  • ChemSpider ID499996

More details:

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

1,3,4-Thiadiazol-2-amine, 5-(phenoxymethyl)- [ACD/Index Name]
121068-32-4 [RN]
5-(Phenoxymethyl)-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-(Phenoxymethyl)-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-(Phénoxyméthyl)-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
[121068-32-4] [RN]
1,3,4-Thiadiazol-2-amine, 5-phenoxymethyl-
1,3,4-Thiadiazol-2-amine,5-(phenoxymethyl)-
5-(phenoxymethyl)-1,3,4-thiadiazol-2-ylamine
5-(phenoxymethyl)-1,3,4-thiadiazole-2-ylamine
More...

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

AM-900/25025026 [DBID]
BAS 00599038 [DBID]
BIM-0021901.P001 [DBID]
CBMicro_021900 [DBID]
MFCD00980479 [DBID]
MLS000527292 [DBID]
SMR000117766 [DBID]
ZINC00322774 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 408.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.8±29.3 °C
Index of Refraction: 1.660
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 11.00
ACD/KOC (pH 5.5): 193.46
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 11.05
ACD/KOC (pH 7.4): 194.28
Polar Surface Area: 89 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 152.3±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  5462
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9573.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.040E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -9.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.9008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1185
   Biowin6 (MITI Non-Linear Model):   0.0529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4700
 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):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  0.0234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  0.652 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9014 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.35
      Log Koc:  1.877 

 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 = 0.081 (BCF = 1.205)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.205E+008  hours   (1.335E+007 days)
    Half-Life from Model Lake : 3.496E+009  hours   (1.457E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.52e-005       9.2          1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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