InChI=1/C20H24N4O8S/c1-22-17(21)16(18(26)23(2)20(22)28)13(25)11-32-19(27)12-6-7-14(31-3)15(10-12)33(29,30)24-8-4-5-9-24/h6-7,10H,4-5,8-9,11,21H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2812972
Empirical Formula:	C₂₀H₂₄N₄O₈S
Molecular Weight:	480.4916
Nominal Mass:	480 Da
Average Mass:	480.4916 Da
Monoisotopic Mass:	480.131484 Da

Systematic Name:

2-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxoethyl 4-methoxy-3-(pyrrolidin-1-ylsulfonyl)benzoate

SMILES:

O=S(=O)(c2cc(C(=O)OCC(=O)C\1=C(/N)N(C(=O)N(C/1=O)C)C)ccc2OC)N3CCCC3 Copy

InChI:

InChI=1/C20H24N4O8S/c1-22-17(21)16(18(26)23(2)20(22)28)13(25)11-32-19(27)12-6-7-14(31-3)15(10-12)33(29,30)24-8-4-5-9-24/h6-7,10H,4-5,8-9,11,21H2,1-3H3 Copy

InChIKey:

BTGKBOWOPVTWFJ-UHFFFAOYAX

Std. InChI:

Copy

Std. InChIKey:

Patents

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	1.32	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	1.32	ACD/LogD (pH 7.4):	1.32
ACD/BCF (pH 5.5):	5.91	ACD/BCF (pH 7.4):	5.91
ACD/KOC (pH 5.5):	124.04	ACD/KOC (pH 7.4):	124.17
#H bond acceptors:	12	#H bond donors:	2
#Freely Rotating Bonds:	9	Polar Surface Area:	142.22 Å²
Index of Refraction:	1.605	Molar Refractivity:	114.97 cm³
Molar Volume:	333.5 cm³	Polarizability:	45.57 10^-24cm³
Surface Tension:	60.9 dyne/cm	Density:	1.44 g/cm³
Flash Point:	372.1 °C	Enthalpy of Vaporization:	101.35 kJ/mol
Boiling Point:	691.6 °C at 760 mmHg	Vapour Pressure:	5.59E-19 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-016  (Modified Grain method)
    Subcooled liquid VP: 2.28E-013 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):  122.6
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  698.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Imides
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.973E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -19.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9855
   Biowin2 (Non-Linear Model)     :   0.9597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2214  (months      )
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1269
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0077
 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):  3.04E-011 Pa (2.28E-013 mm Hg)
  Log Koa (Koawin est  ): 20.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+004 
       Octanol/air (Koa) model:  9.44E+007 
   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 =  55.5101 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  163.7
      Log Koc:  2.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.714E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.040  days   
  Kb Half-Life at pH 7:      10.399  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.104 (BCF = 1.269)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.841E+018  hours   (7.672E+016 days)
    Half-Life from Model Lake : 2.009E+019  hours   (8.37E+017 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       6.65e-008       4.49         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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