ChemSpider 2D Image | TDP-4815 FREE BASE | C20H25N3O7S2

TDP-4815 FREE BASE

  • Molecular FormulaC20H25N3O7S2
  • Average mass483.558 Da
  • Monoisotopic mass483.113403 Da
  • ChemSpider ID571233

More details:

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

2-(Méthylsulfonyl)benzènesulfonate de 3-{[1-({[(diaminométhylène)amino]oxy}méthyl)cyclopropyl]méthoxy}-5-méthylphényle [French] [ACD/IUPAC Name]
3-{[1-({[(Diaminomethylen)amino]oxy}methyl)cyclopropyl]methoxy}-5-methylphenyl-2-(methylsulfonyl)benzolsulfonat [German] [ACD/IUPAC Name]
3-{[1-({[(Diaminomethylene)amino]oxy}methyl)cyclopropyl]methoxy}-5-methylphenyl 2-(methylsulfonyl)benzenesulfonate [ACD/IUPAC Name]
3-{[1-({[(diaminomethylidene)amino]oxy}methyl)cyclopropyl]methoxy}-5-methylphenyl 2-(methylsulfonyl)benzenesulfonate
750554-29-1 [RN]
Benzenesulfonic acid, 2-(methylsulfonyl)-, 3-[[1-[[[(diaminomethylene)amino]oxy]methyl]cyclopropyl]methoxy]-5-methylphenyl ester [ACD/Index Name]
TDP-4815 FREE BASE
2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER
3-({1-[({[(Z)-amino(imino)methyl]amino}oxy)methyl]cyclopropyl}methoxy)-5-methylphenyl 2-(methylsulfonyl)benzenesulfonate
81A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MPK2363JG8 [DBID]
UNII:MPK2363JG8 [DBID]
UNII-MPK2363JG8 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 728.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 394.4±35.7 °C
Index of Refraction: 1.631
Molar Refractivity: 117.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.77
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 4.47
ACD/KOC (pH 7.4): 59.19
Polar Surface Area: 177 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 330.7±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-014  (Modified Grain method)
    Subcooled liquid VP: 8.88E-012 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):  66.05
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -19.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5200
   Biowin2 (Non-Linear Model)     :   0.0598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7855  (months      )
   Biowin4 (Primary Survey Model) :   3.0052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2259
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6275
 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):  1.18E-009 Pa (8.88E-012 mm Hg)
  Log Koa (Koawin est  ): 20.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+003 
       Octanol/air (Koa) model:  1.04E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.4679 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.762E+005
      Log Koc:  5.761 

 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 = 0.328 (BCF = 2.129)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+018  hours   (4.258E+016 days)
    Half-Life from Model Lake : 1.115E+019  hours   (4.645E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       2.38e-009       1.02         1000       
   Water     37.9            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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