ChemSpider 2D Image | bentiamine | C26H26N4O4S

bentiamine

  • Molecular FormulaC26H26N4O4S
  • Average mass490.574 Da
  • Monoisotopic mass490.167480 Da
  • ChemSpider ID2300295

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-4-{[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-3-(benzoylsulfanyl)-3-penten-1-yl benzoate [ACD/IUPAC Name]
(3Z)-4-{[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-3-(benzoylsulfanyl)-3-penten-1-yl-benzoat [German] [ACD/IUPAC Name]
(3Z)-4-{[(4-Amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-(benzoylsulfanyl)pent-3-en-1-yl benzoate
(3Z)-4-{N-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]FORMAMIDO}-3-[(Z)-BENZOYLSULFANYL]PENT-3-EN-1-YL BENZOATE
206-084-7 [EINECS]
299-88-7 [RN]
8PUY50JWLU
bentiamina [Spanish] [INN]
bentiamine [INN]
bentiamine [French] [INN]
More...

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

1468 [DBID]
CCRIS 1339 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 718.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 388.1±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 136.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 538.82
ACD/KOC (pH 5.5): 2652.67
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 964.26
ACD/KOC (pH 7.4): 4747.15
Polar Surface Area: 141 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 379.8±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.6384
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.346E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -19.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9754
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0353  (months      )
   Biowin4 (Primary Survey Model) :   3.4072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2593
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8578
 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):  2.53E-010 Pa (1.9E-012 mm Hg)
  Log Koa (Koawin est  ): 22.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  1.38E+010 
   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 =  97.5007 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  7974
      Log Koc:  3.902 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.104 (BCF = 127.1)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.825E+017  hours   (2.844E+016 days)
    Half-Life from Model Lake : 7.446E+018  hours   (3.102E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       8.91e-009       1.54         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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