ChemSpider 2D Image | N-(5,6-Dimethoxy-4-pyrimidinyl)-N'-{4-[(1E)-3,3-dimethyl-1-triazen-1-yl]phenyl}sulfuric diamide | C14H19N7O4S

N-(5,6-Dimethoxy-4-pyrimidinyl)-N'-{4-[(1E)-3,3-dimethyl-1-triazen-1-yl]phenyl}sulfuric diamide

  • Molecular FormulaC14H19N7O4S
  • Average mass381.410 Da
  • Monoisotopic mass381.121918 Da
  • ChemSpider ID101813
  • Double-bond stereo - Double-bond stereo


More details:






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

Diamide N-(5,6-diméthoxy-4-pyrimidinyl)-N'-{4-[(1E)-3,3-diméthyl-1-triazén-1-yl]phényl}sulfurique [French] [ACD/IUPAC Name]
N-(5,6-Dimethoxy-4-pyrimidinyl)-N'-{4-[(1E)-3,3-dimethyl-1-triazen-1-yl]phenyl}schwefeldiamid [German] [ACD/IUPAC Name]
N-(5,6-Dimethoxy-4-pyrimidinyl)-N'-{4-[(1E)-3,3-dimethyl-1-triazen-1-yl]phenyl}sulfuric diamide [ACD/IUPAC Name]
Sulfamide, N-(5,6-dimethoxy-4-pyrimidinyl)-N'-[4-[(1E)-3,3-dimethyl-1-triazen-1-yl]phenyl]- [ACD/Index Name]
103947-07-5 [RN]
4-(4-(3,3-DIMETHYL-1-TRIAZ-1-ENE)-PHENYLSULFAMIDE)-5,6-DIMETHOXYPYRIMIDINE
4-(4-(3,3-Dimethyl-1-triazene)-phenylsulfamide)-5,6-dimethoxypyrimidine
4-Atmp
Aryltriazene methoxypyrimidine
Sulfamide, N-(5,6-dimethoxy-4-pyrimidinyl)-N'-(4-(3,3-dimethyl-1-triazenyl)phenyl)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 535.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.8±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 5.66
ACD/KOC (pH 5.5): 66.17
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.28
Polar Surface Area: 139 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 269.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-011  (Modified Grain method)
    Subcooled liquid VP: 9.09E-009 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):  384.4
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7749.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.413E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -15.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8298
   Biowin2 (Non-Linear Model)     :   0.8899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2401  (months      )
   Biowin4 (Primary Survey Model) :   3.4517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0106
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3967
 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):  1.21E-006 Pa (9.09E-009 mm Hg)
  Log Koa (Koawin est  ): 16.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  5.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6880 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.8
      Log Koc:  1.981 

 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 = 1.000 (BCF = 10)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.847E+013  hours   (2.853E+012 days)
    Half-Life from Model Lake : 7.469E+014  hours   (3.112E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.43e-008       10.4         1000       
   Water     40.5            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.34e+003 hr




                    

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