ChemSpider 2D Image | rolodine | C14H14N4

rolodine

  • Molecular FormulaC14H14N4
  • Average mass238.288 Da
  • Monoisotopic mass238.121841 Da
  • ChemSpider ID4514346

More details:

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

1866-43-9 [RN]
2-Methyl-4-benzylaminopyrrolo[2,3d]pyrimidine
4-(Benzylamino)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 2-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Benzyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Benzyl-2-méthyl-1H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
rolodina [Spanish] [INN]
rolodine [INN]
rolodine [French] [INN]
More...

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

1867 [DBID]
626GMN0STO [DBID]
AIDS126359 [DBID]
AIDS-126359 [DBID]
BRN 0886046 [DBID]
BW 58271 [DBID]
NSC 106570 [DBID]
NSC106570 [DBID]
UNII:626GMN0STO [DBID]
UNII-626GMN0STO [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: 1.729
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 5.48
ACD/KOC (pH 5.5): 57.91
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 58.00
ACD/KOC (pH 7.4): 612.59
Polar Surface Area: 54 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 184.8±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  166.2
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2780.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.962E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -11.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5831
   Biowin2 (Non-Linear Model)     :   0.5235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1112
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2707
 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):  0.000661 Pa (4.96E-006 mm Hg)
  Log Koa (Koawin est  ): 14.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00454 
       Octanol/air (Koa) model:  71.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.6673 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.688E+004
      Log Koc:  4.227 

 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 = 1.299 (BCF = 19.93)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.722E+010  hours   (1.134E+009 days)
    Half-Life from Model Lake :  2.97E+011  hours   (1.237E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       3.26e-007       1.2          1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement