ChemSpider 2D Image | NU6027 | C11H17N5O2

NU6027

  • Molecular FormulaC11H17N5O2
  • Average mass251.285 Da
  • Monoisotopic mass251.138229 Da
  • ChemSpider ID352956

More details:

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

2,4-Pyrimidinediamine, 6-(cyclohexylmethoxy)-5-nitroso- [ACD/Index Name]
220036-08-8 [RN]
4-Cyclohexylmethoxy-2,6-diamino-5-nitrosopyrimidine
4-cyclohexylmethoxy-5-nitrosopyrimidine-2,6-diamine
6-(Cyclohexylmethoxy)-5-nitroso-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-(Cyclohexylmethoxy)-5-nitroso-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-(Cyclohexylméthoxy)-5-nitroso-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine
6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE
MFCD05664735
More...

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

N4411_SIGMA [DBID]
NCI60_038218 [DBID]
NSC707616 [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: 549.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.0±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 63.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 56.01
ACD/KOC (pH 5.5): 620.68
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 56.07
ACD/KOC (pH 7.4): 621.35
Polar Surface Area: 116 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 164.2±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-007  (Modified Grain method)
    Subcooled liquid VP: 9.92E-006 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):  353.4
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  528.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.415E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -9.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2923
   Biowin2 (Non-Linear Model)     :   0.1067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0049
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0762
 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):  0.00132 Pa (9.92E-006 mm Hg)
  Log Koa (Koawin est  ): 11.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.046 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0757 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.3456 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  734.1
      Log Koc:  2.866 

 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 = 0.940 (BCF = 8.702)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.273E+007  hours   (2.197E+006 days)
    Half-Life from Model Lake : 5.753E+008  hours   (2.397E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.000178        1.14         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

Click to predict properties on the Chemicalize site


Advertisement