ChemSpider 2D Image | (4-N-(Benzhydryloxycarbonyl)cytosine)-1-aceticacid | C20H17N3O5

(4-N-(Benzhydryloxycarbonyl)cytosine)-1-aceticacid

  • Molecular FormulaC20H17N3O5
  • Average mass379.366 Da
  • Monoisotopic mass379.116821 Da
  • ChemSpider ID10613487

More details:

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

(4-N-(Benzhydryloxycarbonyl)cytosine)-1-aceticacid
[4-{[(Diphenylmethoxy)carbonyl]amino}-2-oxo-1(2H)-pyrimidinyl]acetic acid [ACD/IUPAC Name]
[4-{[(Diphenylmethoxy)carbonyl]amino}-2-oxo-1(2H)-pyrimidinyl]essigsäure [German] [ACD/IUPAC Name]
[4-{[(Diphenylmethoxy)carbonyl]amino}-2-oxopyrimidin-1(2H)-yl]acetic acid
1(2H)-Pyrimidineacetic acid, 4-[[(diphenylmethoxy)carbonyl]amino]-2-oxo- [ACD/Index Name]
186046-78-6 [RN]
Acide [4-{[(diphénylméthoxy)carbonyl]amino}-2-oxo-1(2H)-pyrimidinyl]acétique [French] [ACD/IUPAC Name]
(4-{[(DIPHENYLMETHOXY)CARBONYL]AMINO}-2-OXOPYRIMIDIN-1-YL)ACETIC ACID
(4-benzhydryloxycarbonylamino-2-oxo-2h-pyrimidin-1-yl)acetic acid
(4-Benzhydryloxycarbonylamino-2-oxo-2H-pyrimidin-1-yl)-acetic acid
More...

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

CCRIS 4693 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.635
    Molar Refractivity: 101.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.05
    ACD/LogD (pH 7.4): -2.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 284.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  40.08
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.476E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -16.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9753
   Biowin2 (Non-Linear Model)     :   0.9465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8894  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1446
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4169
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 18.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  1.15E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4959 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.157 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.635E+004
      Log Koc:  4.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.129E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.406  years  
  Kb Half-Life at pH 7:      24.060  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.747E+014  hours   (4.061E+013 days)
    Half-Life from Model Lake : 1.063E+016  hours   (4.43E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.35e-008       4.2          1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement