ChemSpider 2D Image | TAN-1057 A | C13H25N9O3

TAN-1057 A

  • Molecular FormulaC13H25N9O3
  • Average mass355.396 Da
  • Monoisotopic mass355.208038 Da
  • ChemSpider ID110872
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S)-3-Amino-N-[(5R)-2-(carbamoylamino)-6-oxo-1,4,5,6-tetrahydro-5-pyrimidinyl]-6-[(diaminomethylen)amino]-N-methylhexanamid [German] [ACD/IUPAC Name]
(3S)-3-Amino-N-[(5R)-2-(carbamoylamino)-6-oxo-1,4,5,6-tetrahydro-5-pyrimidinyl]-6-[(diaminomethylene)amino]-N-methylhexanamide [ACD/IUPAC Name]
(3S)-3-Amino-N-[(5R)-2-(carbamoylamino)-6-oxo-1,4,5,6-tétrahydro-5-pyrimidinyl]-6-[(diaminométhylène)amino]-N-méthylhexanamide [French] [ACD/IUPAC Name]
Hexanamide, 3-amino-N-[(5R)-2-[(aminocarbonyl)amino]-1,4,5,6-tetrahydro-6-oxo-5-pyrimidinyl]-6-[(diaminomethylene)amino]-N-methyl-, (3S)- [ACD/Index Name]
TAN-1057 A
(3S)-3-AMINO-N-[(5R)-2-(CARBAMOYLAMINO)-4-OXO-5,6-DIHYDRO-3H-PYRIMIDIN-5-YL]-6-[(DIAMINOMETHYLIDENE)AMINO]-N-METHYLHEXANAMIDE
128126-45-4 [RN]
Hexanamide, 3-amino-N-(2-((aminocarbonyl)amino)-1,4,5,6-tetrahydro-4-oxo-5-pyrimidinyl)-6-((aminoiminomethyl)amino)-N-methyl-, (R-(R*,S*))-
Tan 1057B
TAN-1057A

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.707
Molar Refractivity: 86.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -4.84
ACD/LogD (pH 5.5): -7.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 76.0±7.0 dyne/cm
Molar Volume: 221.1±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) =  -2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-017  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  6.754e+004
       log Kow used: -2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.823E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.79  (KowWin est)
  Log Kaw used:  -32.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1525
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7891  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1209
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3444
 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):  1.67E-011 Pa (1.25E-013 mm Hg)
  Log Koa (Koawin est  ): 30.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+005 
       Octanol/air (Koa) model:  3.86E+017 
   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 = 188.4218 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 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    :  2699
      Log Koc:  3.431 

 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: -2.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.38E+031  hours   (1.825E+030 days)
    Half-Life from Model Lake : 4.778E+032  hours   (1.991E+031 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.99e-021       1.36         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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